methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate

C15H26N2O5 — CID 137353852

IUPACmethyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C)CC(=O)OC
InChIInChI=1S/C15H26N2O5/c1-7-8-17(11(2)9-13(19)21-6)12(18)10-16-14(20)22-15(3,4)5/h7,11H,1,8-10H2,2-6H3,(H,16,20)
InChIKeyFBNHVNMXCALOPQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.48
Rot. Bonds7

About methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate

methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate (PubChem CID 137353852) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate
PubChem CID137353852
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namemethyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C)CC(=O)OC
InChIInChI=1S/C15H26N2O5/c1-7-8-17(11(2)9-13(19)21-6)12(18)10-16-14(20)22-15(3,4)5/h7,11H,1,8-10H2,2-6H3,(H,16,20)
InChIKeyFBNHVNMXCALOPQ-UHFFFAOYSA-N
XLogP1.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate?
The IUPAC name of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate (CID 137353852) is methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate.
What is the SMILES notation for methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate?
The canonical SMILES for methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate is C=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C)CC(=O)OC.
What is the InChIKey of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate?
The InChIKey is FBNHVNMXCALOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-7-8-17(11(2)9-13(19)21-6)12(18)10-16-14(20)22-15(3,4)5/h7,11H,1,8-10H2,2-6H3,(H,16,20).
What are the key properties of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate?
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate has a molecular weight of 314.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate is sourced from PubChem (CID 137353852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).