(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid

C15H21NO5 — CID 107688084

IUPAC(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1c(O)cccc1O)CC(=O)O
InChIInChI=1S/C15H21NO5/c1-9(2)6-10(7-13(19)20)8-16-15(21)14-11(17)4-3-5-12(14)18/h3-5,9-10,17-18H,6-8H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyUHKAFHOKITUJSL-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.96
Rot. Bonds7

About (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 107688084) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID107688084
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1c(O)cccc1O)CC(=O)O
InChIInChI=1S/C15H21NO5/c1-9(2)6-10(7-13(19)20)8-16-15(21)14-11(17)4-3-5-12(14)18/h3-5,9-10,17-18H,6-8H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyUHKAFHOKITUJSL-UHFFFAOYSA-N
XLogP1.96
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
N-(2-ethylbutyl)-2,6-dihydroxybenzamide
CID 103890450
3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65492491
(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 115298558
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104742465
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid (CID 107688084) is (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1c(O)cccc1O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is UHKAFHOKITUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9(2)6-10(7-13(19)20)8-16-15(21)14-11(17)4-3-5-12(14)18/h3-5,9-10,17-18H,6-8H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 107688084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).