2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid

C13H17NO5 — CID 107702327

IUPAC2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)8-4-9(15)6-10(16)5-8/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyOSOCSGIBUMVKGU-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds5

About 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid

2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid (PubChem CID 107702327) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
PubChem CID107702327
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)8-4-9(15)6-10(16)5-8/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyOSOCSGIBUMVKGU-UHFFFAOYSA-N
XLogP1.33
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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

2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
2-[[3-[[3,5-bis[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]phenyl]methyl]-5-[(1-carboxy-2-methylbutyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 70080383
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid (CID 107702327) is 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc(O)cc(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is OSOCSGIBUMVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)8-4-9(15)6-10(16)5-8/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 107702327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).