methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate

C13H22N2O5 — CID 134977464

IUPACmethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-9(15-12(18)20-13(2,3)4)11(17)14-8-6-7-10(16)19-5/h6-7,9H,8H2,1-5H3,(H,14,17)(H,15,18)/b7-6+/t9-/m0/s1
InChIKeySEELVPKPWTTWSZ-UCUJLANTSA-N
MW286.33 g/mol
LogP0.75
Rot. Bonds5

About methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate

methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate (PubChem CID 134977464) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
PubChem CID134977464
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namemethyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-9(15-12(18)20-13(2,3)4)11(17)14-8-6-7-10(16)19-5/h6-7,9H,8H2,1-5H3,(H,14,17)(H,15,18)/b7-6+/t9-/m0/s1
InChIKeySEELVPKPWTTWSZ-UCUJLANTSA-N
XLogP0.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate (CID 134977464) is methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The InChIKey is SEELVPKPWTTWSZ-UCUJLANTSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-9(15-12(18)20-13(2,3)4)11(17)14-8-6-7-10(16)19-5/h6-7,9H,8H2,1-5H3,(H,14,17)(H,15,18)/b7-6+/t9-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate is sourced from PubChem (CID 134977464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).