(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid

C15H20FNO4 — CID 115298558

IUPAC(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(F)ccc1O)CC(=O)O
InChIInChI=1S/C15H20FNO4/c1-9(2)5-10(6-14(19)20)8-17-15(21)12-7-11(16)3-4-13(12)18/h3-4,7,9-10,18H,5-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyWVADGJNNOVMNBX-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.40
Rot. Bonds7

About (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 115298558) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID115298558
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(F)ccc1O)CC(=O)O
InChIInChI=1S/C15H20FNO4/c1-9(2)5-10(6-14(19)20)8-17-15(21)12-7-11(16)3-4-13(12)18/h3-4,7,9-10,18H,5-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyWVADGJNNOVMNBX-UHFFFAOYSA-N
XLogP2.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-hydroxy-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111860779
(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493880
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
N-(4-chloro-2-methylbutyl)-5-fluoro-2-hydroxybenzamide
CID 115299603
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748
N-ethyl-5-fluoro-2-hydroxybenzamide
CID 79531934
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid (CID 115298558) is (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1cc(F)ccc1O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is WVADGJNNOVMNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-9(2)5-10(6-14(19)20)8-17-15(21)12-7-11(16)3-4-13(12)18/h3-4,7,9-10,18H,5-6,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 115298558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).