(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

C10H13NO4 — CID 9307

IUPAC(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyPFDUUKDQEHURQC-ZETCQYMHSA-N
MW211.22 g/mol
LogP0.36
Rot. Bonds4

About (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 9307) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID9307
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyPFDUUKDQEHURQC-ZETCQYMHSA-N
XLogP0.36
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CID 9307) is (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is PFDUUKDQEHURQC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 9307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).