4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid

C13H18N2O4 — CID 61159275

IUPAC4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H18N2O4/c1-7(2)5-10(14)12(17)15-8-3-4-9(13(18)19)11(16)6-8/h3-4,6-7,10,16H,5,14H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyBJFQUVKMIBNIBK-JTQLQIEISA-N
MW266.30 g/mol
LogP1.40
Rot. Bonds5

About 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid

4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 61159275) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
PubChem CID61159275
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H18N2O4/c1-7(2)5-10(14)12(17)15-8-3-4-9(13(18)19)11(16)6-8/h3-4,6-7,10,16H,5,14H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyBJFQUVKMIBNIBK-JTQLQIEISA-N
XLogP1.40
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
CID 107701657
4-[[(2S)-2-aminohexanoyl]amino]-2-hydroxybenzoic acid
CID 107144725
2-amino-N-(3-hydroxy-4-methoxyphenyl)-4-methylpentanamide
CID 43710840
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-methylbenzamide
CID 119742691
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
2-amino-4-methyl-N-naphthalen-2-ylpentanamide chloride
CID 5351894
(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid (CID 61159275) is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid is CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is BJFQUVKMIBNIBK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7(2)5-10(14)12(17)15-8-3-4-9(13(18)19)11(16)6-8/h3-4,6-7,10,16H,5,14H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 61159275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).