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

C14H25NO4 — CID 81324785

IUPAC(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1CCC(C)O1)CC(=O)O
InChIInChI=1S/C14H25NO4/c1-9(2)6-11(7-13(16)17)8-15-14(18)12-5-4-10(3)19-12/h9-12H,4-8H2,1-3H3,(H,15,18)(H,16,17)/t10?,11-,12?/m0/s1
InChIKeyWXUCGFULMWSHKL-CXQJBGSLSA-N
MW271.36 g/mol
LogP1.81
Rot. Bonds7

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

(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid (PubChem CID 81324785) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid
PubChem CID81324785
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C1CCC(C)O1)CC(=O)O
InChIInChI=1S/C14H25NO4/c1-9(2)6-11(7-13(16)17)8-15-14(18)12-5-4-10(3)19-12/h9-12H,4-8H2,1-3H3,(H,15,18)(H,16,17)/t10?,11-,12?/m0/s1
InChIKeyWXUCGFULMWSHKL-CXQJBGSLSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid
CID 104855778
(3S)-5-methyl-3-[[(2-methylcyclopropanecarbonyl)amino]methyl]hexanoic acid
CID 65492659
(3S)-5-methyl-3-[[(2-methylcyclopentanecarbonyl)amino]methyl]hexanoic acid
CID 107175625
5-methyl-3-[[(2,4,5-trimethyloxolane-3-carbonyl)amino]methyl]hexanoic acid
CID 65492697
N-(3-amino-2-methylpropyl)-5-methyloxolane-2-carboxamide
CID 81324675
(3S)-3-[[(2-aminocyclopentanecarbonyl)amino]methyl]-5-methylhexanoic acid
CID 65495163
(3S)-5-methyl-3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]hexanoic acid
CID 65493069
(3S)-5-methyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]hexanoic acid
CID 103869655
5-methyl-3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]hexanoic acid
CID 65493096
3-[(5-methyloxolane-2-carbonyl)amino]-2-phenylpropanoic acid
CID 81324458
5-methyl-N-(3-methyl-2-oxobutyl)oxolane-2-carboxamide
CID 81330974
5-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)oxolane-2-carboxamide
CID 103773766

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid (CID 81324785) is (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)C1CCC(C)O1)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid?
The InChIKey is WXUCGFULMWSHKL-CXQJBGSLSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)6-11(7-13(16)17)8-15-14(18)12-5-4-10(3)19-12/h9-12H,4-8H2,1-3H3,(H,15,18)(H,16,17)/t10?,11-,12?/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 81324785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).