methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate

C14H25N3O3 — CID 178058553

IUPACmethyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate
SMILESC=C(NC(CC(=C/N)/C=N/C)C(=O)OC)OC(C)(C)C
InChIInChI=1S/C14H25N3O3/c1-10(20-14(2,3)4)17-12(13(18)19-6)7-11(8-15)9-16-5/h8-9,12,17H,1,7,15H2,2-6H3/b11-8-,16-9+
InChIKeyWRTUKYHTPMORNX-GCBMJNBHSA-N
MW283.37 g/mol
LogP1.34
Rot. Bonds7

About methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate

methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate (PubChem CID 178058553) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate
PubChem CID178058553
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Namemethyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate
SMILESC=C(NC(CC(=C/N)/C=N/C)C(=O)OC)OC(C)(C)C
InChIInChI=1S/C14H25N3O3/c1-10(20-14(2,3)4)17-12(13(18)19-6)7-11(8-15)9-16-5/h8-9,12,17H,1,7,15H2,2-6H3/b11-8-,16-9+
InChIKeyWRTUKYHTPMORNX-GCBMJNBHSA-N
XLogP1.34
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate with MolForge

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Related Compounds

ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 142266179
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 102364783
tert-butyl N-[(Z,3R)-5,6-diamino-2-oxohex-5-en-3-yl]carbamate
CID 89390053
tert-butyl N-[2-(methyliminomethyl)prop-2-enyl]carbamate
CID 170011112
2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanoic acid
CID 150515745
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate?
The IUPAC name of methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate (CID 178058553) is methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate.
What is the SMILES notation for methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate?
The canonical SMILES for methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate is C=C(NC(CC(=C/N)/C=N/C)C(=O)OC)OC(C)(C)C.
What is the InChIKey of methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate?
The InChIKey is WRTUKYHTPMORNX-GCBMJNBHSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-10(20-14(2,3)4)17-12(13(18)19-6)7-11(8-15)9-16-5/h8-9,12,17H,1,7,15H2,2-6H3/b11-8-,16-9+.
What are the key properties of methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate?
methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate has a molecular weight of 283.37 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate is sourced from PubChem (CID 178058553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).