3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid

C12H14N2O6 — CID 66003127

IUPAC3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
SMILESCC(O)(CNC(=O)c1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H14N2O6/c1-12(18,6-10(15)16)7-13-11(17)8-4-2-3-5-9(8)14(19)20/h2-5,18H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyBVBCLHDKMOLWQS-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.55
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid

3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid (PubChem CID 66003127) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
PubChem CID66003127
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
SMILESCC(O)(CNC(=O)c1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H14N2O6/c1-12(18,6-10(15)16)7-13-11(17)8-4-2-3-5-9(8)14(19)20/h2-5,18H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyBVBCLHDKMOLWQS-UHFFFAOYSA-N
XLogP0.55
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.55
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-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 25395219
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
CID 111334974

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid (CID 66003127) is 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid is CC(O)(CNC(=O)c1ccccc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
The InChIKey is BVBCLHDKMOLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(18,6-10(15)16)7-13-11(17)8-4-2-3-5-9(8)14(19)20/h2-5,18H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 66003127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).