Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-

PubChem CID: 179536

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Compound Synonyms	Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-, 42085-50-7, DTXSID90194927, SCHEMBL5691448, DTXCID30117418, PD132193, (s)-3-(3,4-dihydroxyphenyl) lactic acid, (S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	98.0
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCCCC1
Deep Smiles	OC=O)[C@H]Ccccccc6)O))O))))))O
Heavy Atom Count	14.0
Classyfire Class	Phenylpropanoic acids
Scaffold Graph Node Level	C1CCCCC1
Isotope Atom Count	0.0
Molecular Complexity	205.0
Database Name	imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	-0.2
Gsk 4 400 Rule	True
Molecular Formula	C9H10O5
Scaffold Graph Node Bond Level	c1ccccc1
Inchi Key	PAFLSMZLRSPALU-QMMMGPOBSA-N
Silicos It Class	Soluble
Rotatable Bond Count	3.0
Synonyms	3-34-dihydroxyphenyllactic acid
Esol Class	Very soluble
Functional Groups	CC(=O)O, CO, cO
Compound Name	Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-
Exact Mass	198.053
Formal Charge	0.0
Monoisotopic Mass	198.053
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	198.17
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Inchi	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m0/s1
Smiles	C1=CC(=C(C=C1C[C@@H](C(=O)O)O)O)O
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True

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Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-

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Phytochemical Properties

Associated Connections 51

Plant Connections 51