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

C12H16N2O4 — CID 61406263

IUPAC2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6(2)10(13)11(16)14-9-4-3-7(15)5-8(9)12(17)18/h3-6,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyYBQPGFCQKFIGKO-JTQLQIEISA-N
MW252.27 g/mol
LogP1.01
Rot. Bonds4

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

2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid (PubChem CID 61406263) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
PubChem CID61406263
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-6(2)10(13)11(16)14-9-4-3-7(15)5-8(9)12(17)18/h3-6,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyYBQPGFCQKFIGKO-JTQLQIEISA-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-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
CID 80543580
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824
2-[(2,2-difluoroacetyl)amino]-5-hydroxybenzoic acid
CID 103513232
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
CID 61159504
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462
5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
CID 61405929
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid (CID 61406263) is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid is CC(C)[C@H](N)C(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid?
The InChIKey is YBQPGFCQKFIGKO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6(2)10(13)11(16)14-9-4-3-7(15)5-8(9)12(17)18/h3-6,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid?
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-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 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 61406263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).