ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate

C18H31NO5 — CID 157480640

IUPACethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C18H31NO5/c1-6-23-18(22)16-15(24-16)14(20)10-13(9-12(4)5)17(21)19-8-7-11(2)3/h11-13,15-16H,6-10H2,1-5H3,(H,19,21)/t13?,15-,16+/m1/s1
InChIKeyOUCQQJZYANVOCY-CZVYVAOFSA-N
MW341.45 g/mol
LogP2.10
Rot. Bonds11

About ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate (PubChem CID 157480640) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
PubChem CID157480640
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nameethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C18H31NO5/c1-6-23-18(22)16-15(24-16)14(20)10-13(9-12(4)5)17(21)19-8-7-11(2)3/h11-13,15-16H,6-10H2,1-5H3,(H,19,21)/t13?,15-,16+/m1/s1
InChIKeyOUCQQJZYANVOCY-CZVYVAOFSA-N
XLogP2.10
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate (CID 157480640) is ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)CC(CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
The InChIKey is OUCQQJZYANVOCY-CZVYVAOFSA-N. The full InChI is InChI=1S/C18H31NO5/c1-6-23-18(22)16-15(24-16)14(20)10-13(9-12(4)5)17(21)19-8-7-11(2)3/h11-13,15-16H,6-10H2,1-5H3,(H,19,21)/t13?,15-,16+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate is sourced from PubChem (CID 157480640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).