methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate

C14H24N2O5 — CID 11044787

IUPACmethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C14H24N2O5/c1-8(2)10(16-13(19)21-14(4,5)6)11(17)15-9(3)12(18)20-7/h8,10H,3H2,1-2,4-7H3,(H,15,17)(H,16,19)/t10-/m0/s1
InChIKeyUJTVIUBLUNCQIM-JTQLQIEISA-N
MW300.36 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate

methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate (PubChem CID 11044787) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate
PubChem CID11044787
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Namemethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C14H24N2O5/c1-8(2)10(16-13(19)21-14(4,5)6)11(17)15-9(3)12(18)20-7/h8,10H,3H2,1-2,4-7H3,(H,15,17)(H,16,19)/t10-/m0/s1
InChIKeyUJTVIUBLUNCQIM-JTQLQIEISA-N
XLogP1.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.34
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 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate (CID 11044787) is methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate is C=C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate?
The InChIKey is UJTVIUBLUNCQIM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N2O5/c1-8(2)10(16-13(19)21-14(4,5)6)11(17)15-9(3)12(18)20-7/h8,10H,3H2,1-2,4-7H3,(H,15,17)(H,16,19)/t10-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate?
methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]prop-2-enoate is sourced from PubChem (CID 11044787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).