N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide

C12H16N2O4 — CID 103187229

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide
SMILESCC(C)C(NC(=O)c1cccc(O)c1O)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-6(2)9(11(13)17)14-12(18)7-4-3-5-8(15)10(7)16/h3-6,9,15-16H,1-2H3,(H2,13,17)(H,14,18)
InChIKeyVYPOVMCZEJFVEW-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.34
Rot. Bonds4

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide (PubChem CID 103187229) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide
PubChem CID103187229
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide
SMILESCC(C)C(NC(=O)c1cccc(O)c1O)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-6(2)9(11(13)17)14-12(18)7-4-3-5-8(15)10(7)16/h3-6,9,15-16H,1-2H3,(H2,13,17)(H,14,18)
InChIKeyVYPOVMCZEJFVEW-UHFFFAOYSA-N
XLogP0.34
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 113233078
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide
CID 106346976
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(methylamino)pyridine-3-carboxamide
CID 106347134
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-chlorobenzamide
CID 106343673
2,3-dihydroxy-N-(2-methylpropoxy)benzamide
CID 114344886
2,3-dihydroxy-N-(1-pyridin-4-ylethyl)benzamide
CID 114343947
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 114344897
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
N-[1-(2-fluorophenyl)ethyl]-2,3-dihydroxybenzamide
CID 114344109
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide (CID 103187229) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide is CC(C)C(NC(=O)c1cccc(O)c1O)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide?
The InChIKey is VYPOVMCZEJFVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6(2)9(11(13)17)14-12(18)7-4-3-5-8(15)10(7)16/h3-6,9,15-16H,1-2H3,(H2,13,17)(H,14,18).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide has a molecular weight of 252.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 103187229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).