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

C13H17NO5 — CID 93054963

IUPAC(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-13(2,3)10(12(18)19)14-11(17)8-5-4-7(15)6-9(8)16/h4-6,10,15-16H,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeySAFIXYVDMSFZFW-JTQLQIEISA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds3

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

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 93054963) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID93054963
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-13(2,3)10(12(18)19)14-11(17)8-5-4-7(15)6-9(8)16/h4-6,10,15-16H,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeySAFIXYVDMSFZFW-JTQLQIEISA-N
XLogP1.33
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107729323
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353004
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
3-[(2,4-dihydroxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172176
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145178
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 113353045
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid (CID 93054963) is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is SAFIXYVDMSFZFW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)10(12(18)19)14-11(17)8-5-4-7(15)6-9(8)16/h4-6,10,15-16H,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.33, 3 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 93054963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).