3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid

C15H20ClNO3 — CID 65494736

IUPAC3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C15H20ClNO3/c1-10(2)6-11(7-14(18)19)9-17-15(20)12-4-3-5-13(16)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyNBMYLCIHSGHGKL-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.21
Rot. Bonds7

About 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid

3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65494736) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65494736
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C15H20ClNO3/c1-10(2)6-11(7-14(18)19)9-17-15(20)12-4-3-5-13(16)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyNBMYLCIHSGHGKL-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65492491
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65493090
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65494736) is 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1cccc(Cl)c1)CC(=O)O.
What is the InChIKey of 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is NBMYLCIHSGHGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(2)6-11(7-14(18)19)9-17-15(20)12-4-3-5-13(16)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid?
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).