methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate

C20H34FN3O6 — CID 91226011

IUPACmethyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate
SMILESCOC(=O)[C@H](CCC=C(F)C/N=C(\C)N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34FN3O6/c1-13(22)23-12-14(21)10-9-11-15(16(25)28-8)24(17(26)29-19(2,3)4)18(27)30-20(5,6)7/h10,15H,9,11-12H2,1-8H3,(H2,22,23)/t15-/m0/s1
InChIKeyVXJVATKAZMURGH-HNNXBMFYSA-N
MW431.51 g/mol
LogP3.71
Rot. Bonds7

About methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate

methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate (PubChem CID 91226011) has the molecular formula C20H34FN3O6 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate
PubChem CID91226011
Molecular FormulaC20H34FN3O6
Molecular Weight431.51 g/mol
Exact Mass431.24
IUPAC Namemethyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate
SMILESCOC(=O)[C@H](CCC=C(F)C/N=C(\C)N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34FN3O6/c1-13(22)23-12-14(21)10-9-11-15(16(25)28-8)24(17(26)29-19(2,3)4)18(27)30-20(5,6)7/h10,15H,9,11-12H2,1-8H3,(H2,22,23)/t15-/m0/s1
InChIKeyVXJVATKAZMURGH-HNNXBMFYSA-N
XLogP3.71
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 91616251
1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
CID 59035973
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid
CID 25194368
N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid
CID 142831813
methyl (2S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-6-nitrohexanoate
CID 11373137
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
CID 89252722

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate?
The IUPAC name of methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate (CID 91226011) is methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate.
What is the SMILES notation for methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate?
The canonical SMILES for methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate is COC(=O)[C@H](CCC=C(F)C/N=C(\C)N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate?
The InChIKey is VXJVATKAZMURGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34FN3O6/c1-13(22)23-12-14(21)10-9-11-15(16(25)28-8)24(17(26)29-19(2,3)4)18(27)30-20(5,6)7/h10,15H,9,11-12H2,1-8H3,(H2,22,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate?
methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate has a molecular weight of 431.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate is sourced from PubChem (CID 91226011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).