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

C14H24N2O6 — CID 10543418

IUPACmethyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O6/c1-10(15-13(19)22-14(2,3)4)12(18)16(21-6)9-7-8-11(17)20-5/h7-8,10H,9H2,1-6H3,(H,15,19)/b8-7+/t10-/m0/s1
InChIKeyAKIKQKIETSFDHZ-JARNTUPDSA-N
MW316.35 g/mol
LogP1.02
Rot. Bonds6

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

methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate (PubChem CID 10543418) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
PubChem CID10543418
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Namemethyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O6/c1-10(15-13(19)22-14(2,3)4)12(18)16(21-6)9-7-8-11(17)20-5/h7-8,10H,9H2,1-6H3,(H,15,19)/b8-7+/t10-/m0/s1
InChIKeyAKIKQKIETSFDHZ-JARNTUPDSA-N
XLogP1.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate (CID 10543418) is methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate is COC(=O)/C=C/CN(OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The InChIKey is AKIKQKIETSFDHZ-JARNTUPDSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-10(15-13(19)22-14(2,3)4)12(18)16(21-6)9-7-8-11(17)20-5/h7-8,10H,9H2,1-6H3,(H,15,19)/b8-7+/t10-/m0/s1.
What are the key properties of methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate has a molecular weight of 316.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[methoxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate is sourced from PubChem (CID 10543418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).