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

C10H17NO4 — CID 104855482

IUPAC3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@@H]1CCCO1)C(=O)O
InChIInChI=1S/C10H17NO4/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t7-,8?/m0/s1
InChIKeyHCGFNBHOKWUHOE-JAMMHHFISA-N
MW215.25 g/mol
LogP0.39
Rot. Bonds4

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

3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid (PubChem CID 104855482) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
PubChem CID104855482
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@@H]1CCCO1)C(=O)O
InChIInChI=1S/C10H17NO4/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t7-,8?/m0/s1
InChIKeyHCGFNBHOKWUHOE-JAMMHHFISA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014
methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264
tert-butyl (2R)-3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103873195
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
N-(3,4-dimethylpentan-2-yl)oxolane-2-carboxamide
CID 174326114
4-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855940
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427
3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62758810
(2S)-3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62759763
(2S)-N-(1-hydroxy-3-methylbutan-2-yl)oxolane-2-carboxamide
CID 104856123

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid (CID 104855482) is 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)[C@@H]1CCCO1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid?
The InChIKey is HCGFNBHOKWUHOE-JAMMHHFISA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t7-,8?/m0/s1.
What are the key properties of 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid?
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104855482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).