(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide

C16H29NO3 — CID 58248913

IUPAC(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
SMILES[2H]C([2H])([2H])C([2H])(C)CC(CC(=O)[C@H]1O[C@@H]1C)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/i3D3,11D/t11?,12-,13?,15+
InChIKeyQXAXIVDGYOFNER-HGFBZODNSA-N
MW287.44 g/mol
LogP2.56
Rot. Bonds10

About (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide

(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide (PubChem CID 58248913) has the molecular formula C16H29NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
PubChem CID58248913
Molecular FormulaC16H29NO3
Molecular Weight287.44 g/mol
Exact Mass287.24
IUPAC Name(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
SMILES[2H]C([2H])([2H])C([2H])(C)CC(CC(=O)[C@H]1O[C@@H]1C)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/i3D3,11D/t11?,12-,13?,15+
InChIKeyQXAXIVDGYOFNER-HGFBZODNSA-N
XLogP2.56
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
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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Related Compounds

(2S,3S)-3-[(3R)-5,6,6,6-tetradeuterio-5-methyl-3-[(3,4,4,4-tetradeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylic acid
CID 58248977
ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 157480640
ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 58248931
(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 50943268
1,3-bis(3-methylbutyl)urea
CID 22563958
ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
CID 162010441
N-(3-methylbutyl)-2-[(2-methyloxolan-3-yl)amino]propanamide
CID 82726185
2-butyl-N-(3-methylbutyl)octanamide
CID 167250980
N-(3-methylbutyl)-1-phosphanylformamide
CID 143734498
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
2-hydrazinyl-4-methyl-N-(3-methylbutyl)pentanamide
CID 166800182
N-(3-methylbutyl)-2-(4-methylpentan-2-ylamino)propanamide
CID 43372144

Frequently Asked Questions

What is the IUPAC name of (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
The IUPAC name of (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide (CID 58248913) is (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide.
What is the SMILES notation for (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
The canonical SMILES for (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide is [2H]C([2H])([2H])C([2H])(C)CC(CC(=O)[C@H]1O[C@@H]1C)C(=O)NCCC(C)C.
What is the InChIKey of (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
The InChIKey is QXAXIVDGYOFNER-HGFBZODNSA-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/i3D3,11D/t11?,12-,13?,15+.
What are the key properties of (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide?
(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide has a molecular weight of 287.44 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide is sourced from PubChem (CID 58248913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).