(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid

C19H27N3O5 — CID 18656156

IUPAC(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NCCC[C@@](N)(C(=O)O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C19H27N3O5/c1-13-8-9-16(22(26)27)15(12-13)21-11-5-10-19(20,18(24)25)17(23)14-6-3-2-4-7-14/h8-9,12,14,21H,2-7,10-11,20H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyYMKZAUBCHSRKSI-IBGZPJMESA-N
MW377.44 g/mol
LogP3.03
Rot. Bonds9

About (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid

(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid (PubChem CID 18656156) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid
PubChem CID18656156
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NCCC[C@@](N)(C(=O)O)C(=O)C2CCCCC2)c1
InChIInChI=1S/C19H27N3O5/c1-13-8-9-16(22(26)27)15(12-13)21-11-5-10-19(20,18(24)25)17(23)14-6-3-2-4-7-14/h8-9,12,14,21H,2-7,10-11,20H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyYMKZAUBCHSRKSI-IBGZPJMESA-N
XLogP3.03
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)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

(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitrophenyl)sulfanyloxypentanoic acid
CID 18656147
5-methyl-2-nitro-N-octylaniline
CID 115568902
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
4-amino-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557775
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
2-amino-2-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557773
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380696
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid?
The IUPAC name of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid (CID 18656156) is (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid is Cc1ccc([N+](=O)[O-])c(NCCC[C@@](N)(C(=O)O)C(=O)C2CCCCC2)c1.
What is the InChIKey of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid?
The InChIKey is YMKZAUBCHSRKSI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13-8-9-16(22(26)27)15(12-13)21-11-5-10-19(20,18(24)25)17(23)14-6-3-2-4-7-14/h8-9,12,14,21H,2-7,10-11,20H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid?
(2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid has a molecular weight of 377.44 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(cyclohexanecarbonyl)-5-(5-methyl-2-nitroanilino)pentanoic acid is sourced from PubChem (CID 18656156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).