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

C15H19ClN2O5 — CID 120533367

IUPAC2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C15H19ClN2O5/c1-3-15(4-2,14(20)21)9-17-13(19)7-10-5-6-11(18(22)23)8-12(10)16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyRHYDMHLXOWAEJV-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.80
Rot. Bonds8

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

2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533367) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID120533367
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Name2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C15H19ClN2O5/c1-3-15(4-2,14(20)21)9-17-13(19)7-10-5-6-11(18(22)23)8-12(10)16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyRHYDMHLXOWAEJV-UHFFFAOYSA-N
XLogP2.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.80
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-(2-amino-2-ethylbutyl)-2-(2-chloro-4-nitrophenyl)acetamide;hydrochloride
CID 119641734
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
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
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
CID 120533439
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
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-chloro-4-nitrophenyl)acetamide
CID 119526281

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid (CID 120533367) is 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is RHYDMHLXOWAEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-3-15(4-2,14(20)21)9-17-13(19)7-10-5-6-11(18(22)23)8-12(10)16/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 342.78 g/mol, XLogP of 2.80, 8 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]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).