(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid

C12H15NO5 — CID 30117592

IUPAC(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H15NO5/c1-6(2)10(12(17)18)13-11(16)8-4-3-7(14)5-9(8)15/h3-6,10,14-15H,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1
InChIKeyZZFSUKJRLRTRHI-SNVBAGLBSA-N
MW253.25 g/mol
LogP0.94
Rot. Bonds4

About (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 30117592) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID30117592
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H15NO5/c1-6(2)10(12(17)18)13-11(16)8-4-3-7(14)5-9(8)15/h3-6,10,14-15H,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1
InChIKeyZZFSUKJRLRTRHI-SNVBAGLBSA-N
XLogP0.94
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
CID 106354678
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
2-[(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674650
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 103869089
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
2-[(2-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 24700633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid (CID 30117592) is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is ZZFSUKJRLRTRHI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6(2)10(12(17)18)13-11(16)8-4-3-7(14)5-9(8)15/h3-6,10,14-15H,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 30117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).