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

C14H24N2O4 — CID 90675751

IUPACmethyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H](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+/t12-/m1/s1
InChIKeySJMCMBWDPQXVIK-BTDICHCPSA-N
MW284.36 g/mol
LogP0.63
Rot. Bonds8

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

methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate (PubChem CID 90675751) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
PubChem CID90675751
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H](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+/t12-/m1/s1
InChIKeySJMCMBWDPQXVIK-BTDICHCPSA-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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Related Compounds

methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate
CID 90675744
methyl (E)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
CID 44267011
methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
CID 15172412
Methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
CID 146099473
methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate
CID 167983507
methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 88563966
methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
CID 118667804
methyl (E)-4-[(1-cyclopentyl-6-oxopiperidine-3-carbonyl)amino]but-2-enoate
CID 118667821
methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate
CID 118667824
methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate
CID 118667850
methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
CID 129179201
methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 135137858

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate (CID 90675751) is methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@@H](CNC(C)=O)CC(C)C.
What is the InChIKey of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
The InChIKey is SJMCMBWDPQXVIK-BTDICHCPSA-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+/t12-/m1/s1.
What are the key properties of methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate?
methyl (E)-4-[[(2R)-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-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate is sourced from PubChem (CID 90675751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).