(2S,3S)-2-amino-3-phenylbutanoic acid

C10H13NO2 — CID 854352

IUPAC(2S,3S)-2-amino-3-phenylbutanoic acid
SMILESC[C@@H](c1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
InChIKeyIRZQDMYEJPNDEN-CBAPKCEASA-N
MW179.22 g/mol
LogP1.20
Rot. Bonds3

About (2S,3S)-2-amino-3-phenylbutanoic acid

(2S,3S)-2-amino-3-phenylbutanoic acid (PubChem CID 854352) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-phenylbutanoic acid
PubChem CID854352
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2S,3S)-2-amino-3-phenylbutanoic acid
SMILESC[C@@H](c1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
InChIKeyIRZQDMYEJPNDEN-CBAPKCEASA-N
XLogP1.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-amino-3-phenylbutanoic 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,3S)-2-amino-3-phenylbutanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-phenylbutanoic acid (CID 854352) is (2S,3S)-2-amino-3-phenylbutanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-phenylbutanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-phenylbutanoic acid is C[C@@H](c1ccccc1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-phenylbutanoic acid?
The InChIKey is IRZQDMYEJPNDEN-CBAPKCEASA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-phenylbutanoic acid?
(2S,3S)-2-amino-3-phenylbutanoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-phenylbutanoic acid is sourced from PubChem (CID 854352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).