(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid

C13H23NO3 — CID 65492659

IUPAC(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1CC1C)CC(=O)O
InChIInChI=1S/C13H23NO3/c1-8(2)4-10(6-12(15)16)7-14-13(17)11-5-9(11)3/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t9?,10-,11?/m0/s1
InChIKeyFKCOITIVWUBGSC-YVNMAJEFSA-N
MW241.33 g/mol
LogP1.90
Rot. Bonds7

About (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid (PubChem CID 65492659) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid
PubChem CID65492659
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1CC1C)CC(=O)O
InChIInChI=1S/C13H23NO3/c1-8(2)4-10(6-12(15)16)7-14-13(17)11-5-9(11)3/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t9?,10-,11?/m0/s1
InChIKeyFKCOITIVWUBGSC-YVNMAJEFSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid (CID 65492659) is (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)C1CC1C)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid?
The InChIKey is FKCOITIVWUBGSC-YVNMAJEFSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8(2)4-10(6-12(15)16)7-14-13(17)11-5-9(11)3/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t9?,10-,11?/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 65492659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).