(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide

C15H27N3O3 — CID 87281076

IUPAC(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide
SMILESC=C(C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)CCC
InChIInChI=1S/C15H27N3O3/c1-7-8-13(19)17(5)11(4)15(21)18(6)12(14(16)20)9-10(2)3/h10,12H,4,7-9H2,1-3,5-6H3,(H2,16,20)/t12-/m0/s1
InChIKeyMLLJDAURLJNZMF-LBPRGKRZSA-N
MW297.40 g/mol
LogP1.12
Rot. Bonds8

About (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide

(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide (PubChem CID 87281076) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide
PubChem CID87281076
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide
SMILESC=C(C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)CCC
InChIInChI=1S/C15H27N3O3/c1-7-8-13(19)17(5)11(4)15(21)18(6)12(14(16)20)9-10(2)3/h10,12H,4,7-9H2,1-3,5-6H3,(H2,16,20)/t12-/m0/s1
InChIKeyMLLJDAURLJNZMF-LBPRGKRZSA-N
XLogP1.12
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide (CID 87281076) is (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide is C=C(C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)CCC.
What is the InChIKey of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide?
The InChIKey is MLLJDAURLJNZMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-7-8-13(19)17(5)11(4)15(21)18(6)12(14(16)20)9-10(2)3/h10,12H,4,7-9H2,1-3,5-6H3,(H2,16,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide?
(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide has a molecular weight of 297.40 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide is sourced from PubChem (CID 87281076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).