methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate

C16H31N3O5 — CID 89207756

IUPACmethyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate
SMILESC=C(OCC(N)C(=O)OC)C(N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-11(23-10-13(18)14(20)22-5)12(17)8-6-7-9-19-15(21)24-16(2,3)4/h12-13H,1,6-10,17-18H2,2-5H3,(H,19,21)
InChIKeyBVEQZKRINOIPJV-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.04
Rot. Bonds10

About methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate

methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate (PubChem CID 89207756) has the molecular formula C16H31N3O5 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate
PubChem CID89207756
Molecular FormulaC16H31N3O5
Molecular Weight345.44 g/mol
Exact Mass345.23
IUPAC Namemethyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate
SMILESC=C(OCC(N)C(=O)OC)C(N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-11(23-10-13(18)14(20)22-5)12(17)8-6-7-9-19-15(21)24-16(2,3)4/h12-13H,1,6-10,17-18H2,2-5H3,(H,19,21)
InChIKeyBVEQZKRINOIPJV-UHFFFAOYSA-N
XLogP1.04
TPSA125.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate?
The IUPAC name of methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate (CID 89207756) is methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate.
What is the SMILES notation for methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate?
The canonical SMILES for methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate is C=C(OCC(N)C(=O)OC)C(N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate?
The InChIKey is BVEQZKRINOIPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5/c1-11(23-10-13(18)14(20)22-5)12(17)8-6-7-9-19-15(21)24-16(2,3)4/h12-13H,1,6-10,17-18H2,2-5H3,(H,19,21).
What are the key properties of methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate?
methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate has a molecular weight of 345.44 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-1-en-2-yl]oxypropanoate is sourced from PubChem (CID 89207756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).