2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid

C12H16N2O4 — CID 80543580

IUPAC2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
SMILESCC(CCN)C(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7(4-5-13)11(16)14-10-3-2-8(15)6-9(10)12(17)18/h2-3,6-7,15H,4-5,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyCBTSHYIVNICTCS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.01
Rot. Bonds5

About 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid

2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid (PubChem CID 80543580) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
PubChem CID80543580
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
SMILESCC(CCN)C(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7(4-5-13)11(16)14-10-3-2-8(15)6-9(10)12(17)18/h2-3,6-7,15H,4-5,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyCBTSHYIVNICTCS-UHFFFAOYSA-N
XLogP1.01
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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

2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
5-amino-N-(4-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 104685172
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824
2-[(2,2-difluoroacetyl)amino]-5-hydroxybenzoic acid
CID 103513232
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
CID 65292299
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid (CID 80543580) is 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid is CC(CCN)C(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid?
The InChIKey is CBTSHYIVNICTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(4-5-13)11(16)14-10-3-2-8(15)6-9(10)12(17)18/h2-3,6-7,15H,4-5,13H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid?
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 80543580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).