4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid

C13H15ClN2O5 — CID 63660344

IUPAC4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-13(2,7-6-10(17)18)15-12(19)11-8(14)4-3-5-9(11)16(20)21/h3-5H,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyAWSWHKHIMNIUJW-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.62
Rot. Bonds6

About 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid

4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 63660344) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
PubChem CID63660344
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-13(2,7-6-10(17)18)15-12(19)11-8(14)4-3-5-9(11)16(20)21/h3-5H,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyAWSWHKHIMNIUJW-UHFFFAOYSA-N
XLogP2.62
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
3-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 64670872
4-[(2,6-dimethoxybenzoyl)amino]-4-methylpentanoic acid
CID 62041534
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026
2-chloro-6-nitrobenzoic acid
CID 170923318
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid (CID 63660344) is 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is AWSWHKHIMNIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-13(2,7-6-10(17)18)15-12(19)11-8(14)4-3-5-9(11)16(20)21/h3-5H,6-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid?
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 63660344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).