(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid

C9H11NO4 — CID 9152250

IUPAC(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO4/c10-7(4-9(13)14)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m0/s1
InChIKeySLASMFLPYYVGRW-ZETCQYMHSA-N
MW197.19 g/mol
LogP0.57
Rot. Bonds3

About (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid

(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid (PubChem CID 9152250) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
PubChem CID9152250
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO4/c10-7(4-9(13)14)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m0/s1
InChIKeySLASMFLPYYVGRW-ZETCQYMHSA-N
XLogP0.57
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3R)-3-amino-3-(2-hydroxy-4-sulfanylphenyl)propanoic acid
CID 131038262
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
CID 165348962
3-amino-3-(3-hydroxy-4-pyridinyl)propanoic acid
CID 55293779

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid (CID 9152250) is (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid is N[C@@H](CC(=O)O)c1ccc(O)cc1O.
What is the InChIKey of (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid?
The InChIKey is SLASMFLPYYVGRW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO4/c10-7(4-9(13)14)6-2-1-5(11)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid?
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 9152250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).