(2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide

C16H29NO3 — CID 58248904

IUPAC(2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
SMILES[2H][C@](CC(=O)[C@H]1O[C@@H]1C)(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C16H29NO3/c1-10(2)6-7-17-16(19)13(8-11(3)4)9-14(18)15-12(5)20-15/h10-13,15H,6-9H2,1-5H3,(H,17,19)/t12-,13-,15+/m1/s1/i13D
InChIKeyQXAXIVDGYOFNER-MUOGVMJESA-N
MW284.42 g/mol
LogP2.56
Rot. Bonds9

About (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide

(2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide (PubChem CID 58248904) has the molecular formula C16H29NO3 and a molecular weight of 284.42 g/mol. Its IUPAC name is (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
PubChem CID58248904
Molecular FormulaC16H29NO3
Molecular Weight284.42 g/mol
Exact Mass284.22
IUPAC Name(2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
SMILES[2H][C@](CC(=O)[C@H]1O[C@@H]1C)(CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C16H29NO3/c1-10(2)6-7-17-16(19)13(8-11(3)4)9-14(18)15-12(5)20-15/h10-13,15H,6-9H2,1-5H3,(H,17,19)/t12-,13-,15+/m1/s1/i13D
InChIKeyQXAXIVDGYOFNER-MUOGVMJESA-N
XLogP2.56
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
The IUPAC name of (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide (CID 58248904) is (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide.
What is the SMILES notation for (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
The canonical SMILES for (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide is [2H][C@](CC(=O)[C@H]1O[C@@H]1C)(CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
The InChIKey is QXAXIVDGYOFNER-MUOGVMJESA-N. The full InChI is InChI=1S/C16H29NO3/c1-10(2)6-7-17-16(19)13(8-11(3)4)9-14(18)15-12(5)20-15/h10-13,15H,6-9H2,1-5H3,(H,17,19)/t12-,13-,15+/m1/s1/i13D.
What are the key properties of (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
(2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide has a molecular weight of 284.42 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide is sourced from PubChem (CID 58248904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).