(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide

C13H24N2O2 — CID 87630654

IUPAC(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-7-11(16)14-10(8-9(2)3)12(17)15-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyDAZCXEKDVAOMRC-JTQLQIEISA-N
MW240.35 g/mol
LogP1.62
Rot. Bonds5

About (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide

(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide (PubChem CID 87630654) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide
PubChem CID87630654
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-7-11(16)14-10(8-9(2)3)12(17)15-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyDAZCXEKDVAOMRC-JTQLQIEISA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide?
The IUPAC name of (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide (CID 87630654) is (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide.
What is the SMILES notation for (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide?
The canonical SMILES for (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide is C=CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide?
The InChIKey is DAZCXEKDVAOMRC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O2/c1-7-11(16)14-10(8-9(2)3)12(17)15-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide?
(2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide has a molecular weight of 240.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-4-methyl-2-(prop-2-enoylamino)pentanamide is sourced from PubChem (CID 87630654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).