2-Amino-3-(2-carboxyethylthio)propanoic acid

PubChem CID: 19945

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Compound Synonyms	25635-80-7, S-carboxyethylcysteine, NSC45843, Cysteine,s-(2-carboxyethyl)-, MEGxp0_001910, SCHEMBL1867971, CHEBI:232961, NSC-45843, DS-002519, NS00030762, 2-amino-3-(2-carboxyethylthio)propanoic acid, 2-AMINO-3-[(2-CARBOXYETHYL)SULFANYL]PROPANOIC ACID
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	126.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	True
Np Classifier Class	Aminoacids
Deep Smiles	OC=O)CCSCCC=O)O))N
Heavy Atom Count	12.0
Classyfire Class	Carboxylic acids and derivatives
Classyfire Subclass	Amino acids, peptides, and analogues
Isotope Atom Count	0.0
Molecular Complexity	173.0
Database Name	cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	2-amino-3-(2-carboxyethylsulfanyl)propanoic acid
Prediction Hob	1.0
Class	Carboxylic acids and derivatives
Veber Rule	True
Classyfire Superclass	Organic acids and derivatives
Xlogp	-3.2
Superclass	Organic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Gsk 4 400 Rule	True
Molecular Formula	C6H11NO4S
Prediction Swissadme	0.0
Inchi Key	FBPINGSGHKXIQA-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-1.5
Rotatable Bond Count	6.0
Logd	0.568
Synonyms	2-Amino-3-[(2-carboxyethyl)sulfanyl]propanoate, 2-Amino-3-[(2-carboxyethyl)sulphanyl]propanoate, 2-Amino-3-[(2-carboxyethyl)sulphanyl]propanoic acid, 2-Amino-3-(2-carboxyethylsulfanyl)propanoate, 2-Amino-3-(2-carboxyethylsulphanyl)propanoate, 2-Amino-3-(2-carboxyethylsulphanyl)propanoic acid, s-(beta-carboxy-ethyl)-l-cysteine
Esol Class	Highly soluble
Functional Groups	CC(=O)O, CN, CSC
Compound Name	2-Amino-3-(2-carboxyethylthio)propanoic acid
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	193.041
Formal Charge	0.0
Monoisotopic Mass	193.041
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	193.22
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic acyclic compounds
Lipinski Rule Of 5	True
Esol	1.3866112000000004
Inchi	InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Smiles	C(CSCC(C(=O)O)N)C(=O)O
Nring	0.0
Np Classifier Biosynthetic Pathway	Amino acids and Peptides
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Cysteine and derivatives
Np Classifier Superclass	Small peptides

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58. Outgoing r'ship FOUND_IN to/from Polygala Persicariaefolia (Plant) Rel Props:Reference:
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65. Outgoing r'ship FOUND_IN to/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
66. Outgoing r'ship FOUND_IN to/from Polygala Vulgaris (Plant) Rel Props:Reference:
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70. Outgoing r'ship FOUND_IN to/from Senegalia Tenuifolia (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Tagetes Tenuifolia (Plant) Rel Props:Reference:

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2-Amino-3-(2-carboxyethylthio)propanoic acid

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Phytochemical Properties

Associated Connections 71

Plant Connections 71