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

C14H17ClN2O5 — CID 120517024

IUPAC2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c1-3-6-14(2,13(19)20)16-12(18)7-9-4-5-10(17(21)22)8-11(9)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyAYSLIGTYNVVGDC-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.55
Rot. Bonds7

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

2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid (PubChem CID 120517024) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
PubChem CID120517024
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c1-3-6-14(2,13(19)20)16-12(18)7-9-4-5-10(17(21)22)8-11(9)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyAYSLIGTYNVVGDC-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

4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
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
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
CID 119191900
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid
CID 119191860
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531771
N-(2-amino-2-ethylbutyl)-2-(2-chloro-4-nitrophenyl)acetamide;hydrochloride
CID 119641734
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900250

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid (CID 120517024) is 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is AYSLIGTYNVVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-3-6-14(2,13(19)20)16-12(18)7-9-4-5-10(17(21)22)8-11(9)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid?
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-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 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 120517024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).