(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide

C17H29NO4 — CID 58248912

IUPAC(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide
SMILES[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C
InChIInChI=1S/C17H29NO4/c1-10(2)6-7-18-17(21)13(8-11(3)4)9-14(20)16-15(22-16)12(5)19/h10-11,13,15-16H,6-9H2,1-5H3,(H,18,21)/t13-,15-,16-/m1/s1/i6D2,7D2,10D
InChIKeyJWQXLRVLCXRECN-YLCCPCHASA-N
MW316.45 g/mol
LogP2.13
Rot. Bonds10

About (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide

(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide (PubChem CID 58248912) has the molecular formula C17H29NO4 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide.

Molecular Properties

Compound Name(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide
PubChem CID58248912
Molecular FormulaC17H29NO4
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide
SMILES[2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C
InChIInChI=1S/C17H29NO4/c1-10(2)6-7-18-17(21)13(8-11(3)4)9-14(20)16-15(22-16)12(5)19/h10-11,13,15-16H,6-9H2,1-5H3,(H,18,21)/t13-,15-,16-/m1/s1/i6D2,7D2,10D
InChIKeyJWQXLRVLCXRECN-YLCCPCHASA-N
XLogP2.13
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide?
The IUPAC name of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide (CID 58248912) is (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide.
What is the SMILES notation for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide?
The canonical SMILES for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide is [2H]C(C)(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@@H](CC(=O)[C@H]1O[C@@H]1C(C)=O)CC(C)C.
What is the InChIKey of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide?
The InChIKey is JWQXLRVLCXRECN-YLCCPCHASA-N. The full InChI is InChI=1S/C17H29NO4/c1-10(2)6-7-18-17(21)13(8-11(3)4)9-14(20)16-15(22-16)12(5)19/h10-11,13,15-16H,6-9H2,1-5H3,(H,18,21)/t13-,15-,16-/m1/s1/i6D2,7D2,10D.
What are the key properties of (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide?
(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide has a molecular weight of 316.45 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide is sourced from PubChem (CID 58248912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).