[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate

C19H20N2O4 — CID 131713750

IUPAC[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate
SMILESN[C@@H](CCc1ccccc1)C(=O)NCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4/c20-16(12-11-14-7-3-1-4-8-14)18(23)21-13-17(22)25-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,23)/t16-/m0/s1
InChIKeyKWQJTAPHMYZAOZ-INIZCTEOSA-N
MW340.38 g/mol
LogP1.45
Rot. Bonds7

About [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate

[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate (PubChem CID 131713750) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate
PubChem CID131713750
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate
SMILESN[C@@H](CCc1ccccc1)C(=O)NCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4/c20-16(12-11-14-7-3-1-4-8-14)18(23)21-13-17(22)25-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,23)/t16-/m0/s1
InChIKeyKWQJTAPHMYZAOZ-INIZCTEOSA-N
XLogP1.45
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate 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-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
(2S)-2-amino-N-(2-chloroprop-2-enyl)-4-phenylbutanamide
CID 104984800
(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
CID 107835779
(2S)-2-amino-4-phenyl-N-(2,3,3-trimethylbutyl)butanamide
CID 104984745
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate
CID 104984749
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-amino-1,4-diphenylbutan-1-one;hydrochloride
CID 66915929
3-[(2-amino-4-phenylbutanoyl)amino]-2,2-dimethylpropanamide
CID 106276438

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate?
The IUPAC name of [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate (CID 131713750) is [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate.
What is the SMILES notation for [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate?
The canonical SMILES for [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate is N[C@@H](CCc1ccccc1)C(=O)NCC(=O)OC(=O)c1ccccc1.
What is the InChIKey of [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate?
The InChIKey is KWQJTAPHMYZAOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O4/c20-16(12-11-14-7-3-1-4-8-14)18(23)21-13-17(22)25-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate?
[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate has a molecular weight of 340.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate is sourced from PubChem (CID 131713750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).