2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

C22H25N3O5 — CID 70385146

IUPAC2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)/N=C/c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-16(24-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)25(15-20(26)27)23-14-18-10-6-3-7-11-18/h2-11,14,16,19,24H,12-13,15H2,1H3,(H,26,27)(H,29,30)/b23-14+/t16-,19?/m0/s1
InChIKeyNHLATHQEXLAMSJ-FGQMXEQVSA-N
MW411.46 g/mol
LogP2.00
Rot. Bonds11

About 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 70385146) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID70385146
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)/N=C/c1ccccc1
InChIInChI=1S/C22H25N3O5/c1-16(24-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)25(15-20(26)27)23-14-18-10-6-3-7-11-18/h2-11,14,16,19,24H,12-13,15H2,1H3,(H,26,27)(H,29,30)/b23-14+/t16-,19?/m0/s1
InChIKeyNHLATHQEXLAMSJ-FGQMXEQVSA-N
XLogP2.00
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-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

Related Compounds

(2S)-2-[[(2S)-1-[(benzylideneamino)-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 70385379
2-[[(2S)-1-[(benzylideneamino)-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 57194681
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
2-methyl-4-phenylbutanoic acid
CID 66896591
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 20833024
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (CID 70385146) is 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)/N=C/c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is NHLATHQEXLAMSJ-FGQMXEQVSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16(24-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)25(15-20(26)27)23-14-18-10-6-3-7-11-18/h2-11,14,16,19,24H,12-13,15H2,1H3,(H,26,27)(H,29,30)/b23-14+/t16-,19?/m0/s1.
What are the key properties of 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 411.46 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[(E)-benzylideneamino]-(carboxymethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70385146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).