2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid

C28H25ClFN3O5 — CID 90427562

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid
SMILESCC(OC(=O)Nc1c(F)noc1-c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C28H25ClFN3O5/c1-17(21-9-5-6-10-22(21)29)37-28(36)32-24-25(38-33-26(24)30)20-13-11-19(12-14-20)16-31-23(27(34)35)15-18-7-3-2-4-8-18/h2-14,17,23,31H,15-16H2,1H3,(H,32,36)(H,34,35)
InChIKeyMGCQALMMOPKMHC-UHFFFAOYSA-N
MW537.98 g/mol
LogP6.23
Rot. Bonds10

About 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 90427562) has the molecular formula C28H25ClFN3O5 and a molecular weight of 537.98 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid
PubChem CID90427562
Molecular FormulaC28H25ClFN3O5
Molecular Weight537.98 g/mol
Exact Mass537.15
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid
SMILESCC(OC(=O)Nc1c(F)noc1-c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C28H25ClFN3O5/c1-17(21-9-5-6-10-22(21)29)37-28(36)32-24-25(38-33-26(24)30)20-13-11-19(12-14-20)16-31-23(27(34)35)15-18-7-3-2-4-8-18/h2-14,17,23,31H,15-16H2,1H3,(H,32,36)(H,34,35)
InChIKeyMGCQALMMOPKMHC-UHFFFAOYSA-N
XLogP6.23
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.98
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid (CID 90427562) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid is CC(OC(=O)Nc1c(F)noc1-c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is MGCQALMMOPKMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O5/c1-17(21-9-5-6-10-22(21)29)37-28(36)32-24-25(38-33-26(24)30)20-13-11-19(12-14-20)16-31-23(27(34)35)15-18-7-3-2-4-8-18/h2-14,17,23,31H,15-16H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 537.98 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90427562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).