3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid

C17H22ClN3O6 — CID 119249634

IUPAC3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C17H22ClN3O6/c1-9(2)13(15(23)19-8-17(3,4)16(24)25)20-14(22)11-6-5-10(21(26)27)7-12(11)18/h5-7,9,13H,8H2,1-4H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyIIFVUVHYVQIGKU-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.23
Rot. Bonds8

About 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid

3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249634) has the molecular formula C17H22ClN3O6 and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249634
Molecular FormulaC17H22ClN3O6
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Name3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C17H22ClN3O6/c1-9(2)13(15(23)19-8-17(3,4)16(24)25)20-14(22)11-6-5-10(21(26)27)7-12(11)18/h5-7,9,13H,8H2,1-4H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyIIFVUVHYVQIGKU-UHFFFAOYSA-N
XLogP2.23
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 56544340
2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42908907

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid (CID 119249634) is 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is IIFVUVHYVQIGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O6/c1-9(2)13(15(23)19-8-17(3,4)16(24)25)20-14(22)11-6-5-10(21(26)27)7-12(11)18/h5-7,9,13H,8H2,1-4H3,(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 399.83 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).