(2S)-2-acetamido-4-phenylmethoxybutanoic acid

C13H17NO4 — CID 129322933

IUPAC(2S)-2-acetamido-4-phenylmethoxybutanoic acid
SMILESCC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-10(15)14-12(13(16)17)7-8-18-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyORPACNCQCCAFTF-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-acetamido-4-phenylmethoxybutanoic acid

(2S)-2-acetamido-4-phenylmethoxybutanoic acid (PubChem CID 129322933) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-acetamido-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-phenylmethoxybutanoic acid
PubChem CID129322933
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-acetamido-4-phenylmethoxybutanoic acid
SMILESCC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-10(15)14-12(13(16)17)7-8-18-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyORPACNCQCCAFTF-LBPRGKRZSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-4-phenylmethoxybutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
CID 70123658
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-phenylmethoxybutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-phenylmethoxybutanoic acid (CID 129322933) is (2S)-2-acetamido-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-phenylmethoxybutanoic acid is CC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-phenylmethoxybutanoic acid?
The InChIKey is ORPACNCQCCAFTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(15)14-12(13(16)17)7-8-18-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-phenylmethoxybutanoic acid?
(2S)-2-acetamido-4-phenylmethoxybutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 129322933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).