methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate

C12H20N2O5 — CID 10492394

IUPACmethyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate
SMILESC=C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h8H,1H2,2-6H3,(H,13,15)(H,14,17)/t8-/m0/s1
InChIKeyQBYAMDWBEYEVMN-QMMMGPOBSA-N
MW272.30 g/mol
LogP0.70
Rot. Bonds4

About methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate

methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate (PubChem CID 10492394) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate
PubChem CID10492394
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namemethyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate
SMILESC=C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h8H,1H2,2-6H3,(H,13,15)(H,14,17)/t8-/m0/s1
InChIKeyQBYAMDWBEYEVMN-QMMMGPOBSA-N
XLogP0.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate (CID 10492394) is methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate is C=C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate?
The InChIKey is QBYAMDWBEYEVMN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h8H,1H2,2-6H3,(H,13,15)(H,14,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate?
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate has a molecular weight of 272.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]propanoate is sourced from PubChem (CID 10492394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).