(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid

C17H23N3O5 — CID 119361821

IUPAC(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C17H23N3O5/c1-11(2)9-13(17(22)23)18-16(21)12-5-6-14(15(10-12)20(24)25)19-7-3-4-8-19/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyARQRRWLVLOVYEM-ZDUSSCGKSA-N
MW349.39 g/mol
LogP2.42
Rot. Bonds7

About (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid

(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid (PubChem CID 119361821) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
PubChem CID119361821
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C17H23N3O5/c1-11(2)9-13(17(22)23)18-16(21)12-5-6-14(15(10-12)20(24)25)19-7-3-4-8-19/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyARQRRWLVLOVYEM-ZDUSSCGKSA-N
XLogP2.42
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic 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

3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid (CID 119361821) is (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid?
The InChIKey is ARQRRWLVLOVYEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11(2)9-13(17(22)23)18-16(21)12-5-6-14(15(10-12)20(24)25)19-7-3-4-8-19/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,18,21)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119361821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).