5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid

C12H16N2O4 — CID 61159504

IUPAC5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
SMILESCC(C)C(N)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-6(2)10(13)11(16)14-7-3-4-9(15)8(5-7)12(17)18/h3-6,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyJOBRCLIQBFPSKB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.01
Rot. Bonds4

About 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid

5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid (PubChem CID 61159504) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
PubChem CID61159504
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
SMILESCC(C)C(N)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-6(2)10(13)11(16)14-7-3-4-9(15)8(5-7)12(17)18/h3-6,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyJOBRCLIQBFPSKB-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
5-[(2-amino-3-methylbutanoyl)amino]-2-fluorobenzamide
CID 43706561
5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
CID 61180405
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104829215
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 115290303
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 103930629

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid (CID 61159504) is 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid is CC(C)C(N)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid?
The InChIKey is JOBRCLIQBFPSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6(2)10(13)11(16)14-7-3-4-9(15)8(5-7)12(17)18/h3-6,10,15H,13H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid?
5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 61159504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).