2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid

C16H23N3O5 — CID 18858600

IUPAC2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCC(C)C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-10(2)6-7-17-13(16(21)22)9-15(20)18-12-5-4-11(3)8-14(12)19(23)24/h4-5,8,10,13,17H,6-7,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyPAMFTMGTFKIRKQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.32
Rot. Bonds9

About 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid

2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858600) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
PubChem CID18858600
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCC(C)C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-10(2)6-7-17-13(16(21)22)9-15(20)18-12-5-4-11(3)8-14(12)19(23)24/h4-5,8,10,13,17H,6-7,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyPAMFTMGTFKIRKQ-UHFFFAOYSA-N
XLogP2.32
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858585
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid (CID 18858600) is 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NCCC(C)C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is PAMFTMGTFKIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(2)6-7-17-13(16(21)22)9-15(20)18-12-5-4-11(3)8-14(12)19(23)24/h4-5,8,10,13,17H,6-7,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).