(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid

C17H21BrFNO4 — CID 18671427

IUPAC(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CC/C=C/C(=O)O)Cc1cc(F)ccc1Br
InChIInChI=1S/C17H21BrFNO4/c1-17(2,3)24-16(23)20(9-5-4-6-15(21)22)11-12-10-13(19)7-8-14(12)18/h4,6-8,10H,5,9,11H2,1-3H3,(H,21,22)/b6-4+
InChIKeySOUKPJMTPJUHEY-GQCTYLIASA-N
MW402.26 g/mol
LogP4.36
Rot. Bonds6

About (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid

(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid (PubChem CID 18671427) has the molecular formula C17H21BrFNO4 and a molecular weight of 402.26 g/mol. Its IUPAC name is (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
PubChem CID18671427
Molecular FormulaC17H21BrFNO4
Molecular Weight402.26 g/mol
Exact Mass401.06
IUPAC Name(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CC/C=C/C(=O)O)Cc1cc(F)ccc1Br
InChIInChI=1S/C17H21BrFNO4/c1-17(2,3)24-16(23)20(9-5-4-6-15(21)22)11-12-10-13(19)7-8-14(12)18/h4,6-8,10H,5,9,11H2,1-3H3,(H,21,22)/b6-4+
InChIKeySOUKPJMTPJUHEY-GQCTYLIASA-N
XLogP4.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The IUPAC name of (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid (CID 18671427) is (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The canonical SMILES for (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid is CC(C)(C)OC(=O)N(CC/C=C/C(=O)O)Cc1cc(F)ccc1Br.
What is the InChIKey of (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The InChIKey is SOUKPJMTPJUHEY-GQCTYLIASA-N. The full InChI is InChI=1S/C17H21BrFNO4/c1-17(2,3)24-16(23)20(9-5-4-6-15(21)22)11-12-10-13(19)7-8-14(12)18/h4,6-8,10H,5,9,11H2,1-3H3,(H,21,22)/b6-4+.
What are the key properties of (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid has a molecular weight of 402.26 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid is sourced from PubChem (CID 18671427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).