4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid

C14H17ClN2O5 — CID 119357589

IUPAC4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O5/c1-14(2,6-5-13(19)20)16-12(18)7-9-3-4-10(17(21)22)8-11(9)15/h3-4,8H,5-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyPUWZBDJZNNRQQA-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.55
Rot. Bonds7

About 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid

4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119357589) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID119357589
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O5/c1-14(2,6-5-13(19)20)16-12(18)7-9-3-4-10(17(21)22)8-11(9)15/h3-4,8H,5-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyPUWZBDJZNNRQQA-UHFFFAOYSA-N
XLogP2.55
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.55
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

2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
2-(2-chloro-4-nitrophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002368
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
2-(2-chloro-4-nitrophenyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 172639803

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid (CID 119357589) is 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is PUWZBDJZNNRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-14(2,6-5-13(19)20)16-12(18)7-9-3-4-10(17(21)22)8-11(9)15/h3-4,8H,5-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 328.75 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).