ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate

C18H31NO5 — CID 58248931

IUPACethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
SMILES[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@@]([2H])(CC(=O)[C@H]1O[C@@H]1C(=O)OCC)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-/m0/s1/i4D3,9D2,12D,13D/t12?,13-,15+,16-
InChIKeyOUCQQJZYANVOCY-XRWBQJGBSA-N
MW348.49 g/mol
LogP2.10
Rot. Bonds12

About ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate (PubChem CID 58248931) has the molecular formula C18H31NO5 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
PubChem CID58248931
Molecular FormulaC18H31NO5
Molecular Weight348.49 g/mol
Exact Mass348.26
IUPAC Nameethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
SMILES[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@@]([2H])(CC(=O)[C@H]1O[C@@H]1C(=O)OCC)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-/m0/s1/i4D3,9D2,12D,13D/t12?,13-,15+,16-
InChIKeyOUCQQJZYANVOCY-XRWBQJGBSA-N
XLogP2.10
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate (CID 58248931) is ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate is [2H]C([2H])([2H])C([2H])(C)C([2H])([2H])[C@@]([2H])(CC(=O)[C@H]1O[C@@H]1C(=O)OCC)C(=O)NCCC(C)C.
What is the InChIKey of ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
The InChIKey is OUCQQJZYANVOCY-XRWBQJGBSA-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-/m0/s1/i4D3,9D2,12D,13D/t12?,13-,15+,16-.
What are the key properties of ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 2.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate is sourced from PubChem (CID 58248931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).