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

C13H23NO4 — CID 104855778

IUPAC5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)[C@@H]1CCCO1)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)6-10(7-12(15)16)8-14-13(17)11-4-3-5-18-11/h9-11H,3-8H2,1-2H3,(H,14,17)(H,15,16)/t10?,11-/m0/s1
InChIKeyQTUMYSGTROGZPT-DTIOYNMSSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds7

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

5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid (PubChem CID 104855778) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid
PubChem CID104855778
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)[C@@H]1CCCO1)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)6-10(7-12(15)16)8-14-13(17)11-4-3-5-18-11/h9-11H,3-8H2,1-2H3,(H,14,17)(H,15,16)/t10?,11-/m0/s1
InChIKeyQTUMYSGTROGZPT-DTIOYNMSSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]pentanoic acid
CID 104855855
(2R)-N-(2-hydroxy-4-methylpentyl)oxolane-2-carboxamide
CID 103850592
(2S)-N-(2-hydroxy-4-methylpentyl)oxolane-2-carboxamide
CID 103873933
N-[(2S)-2-amino-4-methylpentyl]oxolane-2-carboxamide
CID 70906725
(3S)-5-methyl-3-[[(5-methyloxolane-2-carbonyl)amino]methyl]hexanoic acid
CID 81324785
2-methyl-3-(oxolane-2-carbonylamino)propanoic acid
CID 53211445
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 104855649
N-[(2R)-2-hydroxypropyl]oxolane-2-carboxamide
CID 83031393
N-(2-hydroxypropyl)oxolane-2-carboxamide
CID 43392747
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
(2S)-N-[2-(2-hydroxyethyl)pentyl]oxolane-2-carboxamide
CID 103873564
(3S)-5-methyl-3-[[(2-methylcyclopentanecarbonyl)amino]methyl]hexanoic acid
CID 107175625

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid (CID 104855778) is 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid is CC(C)CC(CNC(=O)[C@@H]1CCCO1)CC(=O)O.
What is the InChIKey of 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid?
The InChIKey is QTUMYSGTROGZPT-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)6-10(7-12(15)16)8-14-13(17)11-4-3-5-18-11/h9-11H,3-8H2,1-2H3,(H,14,17)(H,15,16)/t10?,11-/m0/s1.
What are the key properties of 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid?
5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[[(2S)-oxolane-2-carbonyl]amino]methyl]hexanoic acid is sourced from PubChem (CID 104855778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).