methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate

C23H25FN2O4 — CID 24750339

IUPACmethyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
SMILESC=CCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C23H25FN2O4/c1-4-13-30-23(28)26-21(18-11-8-12-19(24)14-18)20(22(27)29-3)16(2)25-15-17-9-6-5-7-10-17/h4-12,14,21,25H,1,13,15H2,2-3H3,(H,26,28)/b20-16-/t21-/m0/s1
InChIKeyLQEFHSUDUQPMSR-LDETYFQJSA-N
MW412.46 g/mol
LogP4.02
Rot. Bonds9

About methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate (PubChem CID 24750339) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
PubChem CID24750339
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
SMILESC=CCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C23H25FN2O4/c1-4-13-30-23(28)26-21(18-11-8-12-19(24)14-18)20(22(27)29-3)16(2)25-15-17-9-6-5-7-10-17/h4-12,14,21,25H,1,13,15H2,2-3H3,(H,26,28)/b20-16-/t21-/m0/s1
InChIKeyLQEFHSUDUQPMSR-LDETYFQJSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate (CID 24750339) is methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate is C=CCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate?
The InChIKey is LQEFHSUDUQPMSR-LDETYFQJSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-4-13-30-23(28)26-21(18-11-8-12-19(24)14-18)20(22(27)29-3)16(2)25-15-17-9-6-5-7-10-17/h4-12,14,21,25H,1,13,15H2,2-3H3,(H,26,28)/b20-16-/t21-/m0/s1.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate has a molecular weight of 412.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate is sourced from PubChem (CID 24750339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).