5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid

C13H15ClN2O5 — CID 82012836

IUPAC5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c1-8(2-3-12(17)18)7-15-13(19)9-4-10(14)6-11(5-9)16(20)21/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyMWQOUMXPFNEIPO-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.48
Rot. Bonds7

About 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid

5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 82012836) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
PubChem CID82012836
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c1-8(2-3-12(17)18)7-15-13(19)9-4-10(14)6-11(5-9)16(20)21/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyMWQOUMXPFNEIPO-UHFFFAOYSA-N
XLogP2.48
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.48
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

N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
5-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832892
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
N-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid (CID 82012836) is 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is MWQOUMXPFNEIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8(2-3-12(17)18)7-15-13(19)9-4-10(14)6-11(5-9)16(20)21/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid?
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82012836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).