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

C9H15NO4 — CID 93398627

IUPAC3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C9H15NO4/c1-10(5-4-8(11)12)9(13)7-3-2-6-14-7/h7H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyUJZLJFJWAUKUNB-ZETCQYMHSA-N
MW201.22 g/mol
LogP0.10
Rot. Bonds4

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

3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid (PubChem CID 93398627) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
PubChem CID93398627
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C9H15NO4/c1-10(5-4-8(11)12)9(13)7-3-2-6-14-7/h7H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyUJZLJFJWAUKUNB-ZETCQYMHSA-N
XLogP0.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855520
methyl 3-[methyl-[(2R)-oxolane-2-carbonyl]amino]propanoate
CID 103852349
N-(2-hydroxyethyl)-N-methyloxane-2-carboxamide
CID 62212648
3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 95538874
3-[ethyl(oxane-2-carbonyl)amino]propanoic acid
CID 62213143
methyl 4-[methyl(oxane-2-carbonyl)amino]butanoate
CID 55048143
N-(2-hydroxypropyl)-N-methyloxolane-2-carboxamide
CID 62335321
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
CID 82321438
3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
CID 60989897
3-(N-[(2R)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332713
(2S)-N-methyl-N-(2-piperazin-1-ylethyl)oxolane-2-carboxamide
CID 104856250
N-methyl-N-(2-piperazin-1-ylethyl)oxolane-2-carboxamide
CID 63265290

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid (CID 93398627) is 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)[C@@H]1CCCO1.
What is the InChIKey of 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is UJZLJFJWAUKUNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO4/c1-10(5-4-8(11)12)9(13)7-3-2-6-14-7/h7H,2-6H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 93398627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).