methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate

C14H24N2O4 — CID 135137858

IUPACmethyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(CNC(C)=O)CC(C)C
InChIInChI=1S/C14H24N2O4/c1-10(2)8-12(9-16-11(3)17)14(19)15-7-5-6-13(18)20-4/h5-6,10,12H,7-9H2,1-4H3,(H,15,19)(H,16,17)/b6-5+
InChIKeySJMCMBWDPQXVIK-AATRIKPKSA-N
MW284.36 g/mol
LogP0.63
Rot. Bonds8

About methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate

methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate (PubChem CID 135137858) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
PubChem CID135137858
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(CNC(C)=O)CC(C)C
InChIInChI=1S/C14H24N2O4/c1-10(2)8-12(9-16-11(3)17)14(19)15-7-5-6-13(18)20-4/h5-6,10,12H,7-9H2,1-4H3,(H,15,19)(H,16,17)/b6-5+
InChIKeySJMCMBWDPQXVIK-AATRIKPKSA-N
XLogP0.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate (CID 135137858) is methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(CNC(C)=O)CC(C)C.
What is the InChIKey of methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
The InChIKey is SJMCMBWDPQXVIK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-10(2)8-12(9-16-11(3)17)14(19)15-7-5-6-13(18)20-4/h5-6,10,12H,7-9H2,1-4H3,(H,15,19)(H,16,17)/b6-5+.
What are the key properties of methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate is sourced from PubChem (CID 135137858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).