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

C13H23NO4 — CID 104867260

IUPAC5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C13H23NO4/c1-13(2,3)8-9(7-11(15)16)14-12(17)10-5-4-6-18-10/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyNUDNHGAJQPQXAQ-AXDSSHIGSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds5

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

5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid (PubChem CID 104867260) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
PubChem CID104867260
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C13H23NO4/c1-13(2,3)8-9(7-11(15)16)14-12(17)10-5-4-6-18-10/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyNUDNHGAJQPQXAQ-AXDSSHIGSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855942
4-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855940
(2R)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide
CID 103850233
(2R)-N-(6-methylheptan-3-yl)oxolane-2-carboxamide
CID 163590521
(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014
(2R)-N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 130748456
N-(2,2-dimethylpropyl)oxolane-2-carboxamide
CID 21060492
3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
CID 55047706
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
N-(1-chloro-4-methylpentan-2-yl)oxolane-2-carboxamide
CID 114300828
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid (CID 104867260) is 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid is CC(C)(C)CC(CC(=O)O)NC(=O)[C@@H]1CCCO1.
What is the InChIKey of 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid?
The InChIKey is NUDNHGAJQPQXAQ-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)8-9(7-11(15)16)14-12(17)10-5-4-6-18-10/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid?
5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 104867260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).