(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide

C23H42N6O7 — CID 158153530

IUPAC(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@@H](N)C(=O)O.NCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O3.C6H13NO2.C5H11NO2/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h4-7,11H,1-3,8,13-14H2,(H,15,17);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)/t11-;5-;4-/m001/s1
InChIKeyFVKHJLOZQXCYOL-BZVLYADJSA-N
MW514.62 g/mol
LogP1.49
Rot. Bonds12

About (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide

(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide (PubChem CID 158153530) has the molecular formula C23H42N6O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide
PubChem CID158153530
Molecular FormulaC23H42N6O7
Molecular Weight514.62 g/mol
Exact Mass514.31
IUPAC Name(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@@H](N)C(=O)O.NCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O3.C6H13NO2.C5H11NO2/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h4-7,11H,1-3,8,13-14H2,(H,15,17);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)/t11-;5-;4-/m001/s1
InChIKeyFVKHJLOZQXCYOL-BZVLYADJSA-N
XLogP1.49
TPSA250.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide 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

(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoic acid;4-nitroaniline;dihydrochloride
CID 77326585
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate
CID 53470902
(2R)-6-amino-N-(4-nitrophenyl)-2-(2-oxopropyl)hexanamide;tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate;tert-butyl N-[(5R)-5-[(4-nitrophenyl)carbamoyl]-7-oxooctyl]carbamate
CID 161324461
2-amino-3-methylbutanoic acid;2-aminopropanoic acid;2,6-diaminohexanoic acid
CID 134498340
2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
CID 14082457
bis(2-amino-4-methylpentanoic acid);bis(2,5-diaminopentanoic acid)
CID 173251323

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide?
The IUPAC name of (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide (CID 158153530) is (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide.
What is the SMILES notation for (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide?
The canonical SMILES for (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide is CC(C)C[C@H](N)C(=O)O.CC(C)[C@@H](N)C(=O)O.NCCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide?
The InChIKey is FVKHJLOZQXCYOL-BZVLYADJSA-N. The full InChI is InChI=1S/C12H18N4O3.C6H13NO2.C5H11NO2/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h4-7,11H,1-3,8,13-14H2,(H,15,17);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)/t11-;5-;4-/m001/s1.
What are the key properties of (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide?
(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide has a molecular weight of 514.62 g/mol, XLogP of 1.49, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide is sourced from PubChem (CID 158153530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).