(2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide

C16H26N2O2 — CID 141215231

IUPAC(2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide
SMILES[2H]/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NC(C1CC1)C1CC1
InChIInChI=1S/C16H26N2O2/c1-4-14(19)17-13(9-10(2)3)16(20)18-15(11-5-6-11)12-7-8-12/h4,10-13,15H,1,5-9H2,2-3H3,(H,17,19)(H,18,20)/t13-/m0/s1/i1D/b4-1+
InChIKeyGJVALHFYZKNDIM-ZOXMFIOHSA-N
MW279.40 g/mol
LogP2.01
Rot. Bonds8

About (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide

(2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide (PubChem CID 141215231) has the molecular formula C16H26N2O2 and a molecular weight of 279.40 g/mol. Its IUPAC name is (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide
PubChem CID141215231
Molecular FormulaC16H26N2O2
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name(2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide
SMILES[2H]/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NC(C1CC1)C1CC1
InChIInChI=1S/C16H26N2O2/c1-4-14(19)17-13(9-10(2)3)16(20)18-15(11-5-6-11)12-7-8-12/h4,10-13,15H,1,5-9H2,2-3H3,(H,17,19)(H,18,20)/t13-/m0/s1/i1D/b4-1+
InChIKeyGJVALHFYZKNDIM-ZOXMFIOHSA-N
XLogP2.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-4-methyl-N-prop-2-enylpentanamide
CID 637160
(2S)-4-methyl-2-(prop-2-enoylamino)pentanamide
CID 54552769
(2S)-N-(dicyclopropylmethyl)-4-methyl-2-(2-methylprop-2-enoylamino)pentanamide
CID 66684760
(2R)-N-(dicyclopropylmethyl)-4-methyl-2-(2-methylprop-2-enoylamino)pentanamide
CID 66778384
(2S)-N,N-dicyclopropyl-4-methyl-2-(2-methylprop-2-enoylamino)pentanamide
CID 67436761
(2S)-N-(dicyclopropylmethyl)-4-methyl-2-(prop-2-enoylamino)pentanamide
CID 68879188
(2S)-N-(dicyclopropylmethyl)-4-methyl-2-(2-methylprop-2-enylamino)pentanamide
CID 70558374
4-Methyl-2-(prop-2-enoylamino)pentanamide
CID 76102929
(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide
CID 87630654
(2R)-4-methyl-N-pentan-3-yl-2-(prop-2-enoylamino)pentanamide
CID 87631160
2-(But-2-enoylamino)-4-methylpentanamide
CID 91064066
(2R)-2-[dicyclopropylmethyl(2-methylprop-2-enoyl)amino]-4-methylpentanamide
CID 118695407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide (CID 141215231) is (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide is [2H]/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NC(C1CC1)C1CC1.
What is the InChIKey of (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide?
The InChIKey is GJVALHFYZKNDIM-ZOXMFIOHSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-14(19)17-13(9-10(2)3)16(20)18-15(11-5-6-11)12-7-8-12/h4,10-13,15H,1,5-9H2,2-3H3,(H,17,19)(H,18,20)/t13-/m0/s1/i1D/b4-1+.
What are the key properties of (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide?
(2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide has a molecular weight of 279.40 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-deuterioprop-2-enoylamino)-N-(dicyclopropylmethyl)-4-methylpentanamide is sourced from PubChem (CID 141215231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).