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

C28H23ClFN3O6 — CID 90426696

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(OC(=O)Nc1c(F)noc1-c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C28H23ClFN3O6/c1-16(20-9-5-6-10-21(20)29)38-28(37)32-23-24(39-33-25(23)30)18-11-13-19(14-12-18)26(34)31-22(27(35)36)15-17-7-3-2-4-8-17/h2-14,16,22H,15H2,1H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyCZCLAZIXOXHSFS-UHFFFAOYSA-N
MW551.96 g/mol
LogP5.87
Rot. Bonds9

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

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 90426696) has the molecular formula C28H23ClFN3O6 and a molecular weight of 551.96 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID90426696
Molecular FormulaC28H23ClFN3O6
Molecular Weight551.96 g/mol
Exact Mass551.13
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(OC(=O)Nc1c(F)noc1-c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C28H23ClFN3O6/c1-16(20-9-5-6-10-21(20)29)38-28(37)32-23-24(39-33-25(23)30)18-11-13-19(14-12-18)26(34)31-22(27(35)36)15-17-7-3-2-4-8-17/h2-14,16,22H,15H2,1H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyCZCLAZIXOXHSFS-UHFFFAOYSA-N
XLogP5.87
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.96
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid 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

3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
AM-966
CID 46240292
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-5-yl)benzylthio)propanoic acid
CID 44441080
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)pentanoic acid
CID 44441093
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)-3,3-dimethylpentanoic acid
CID 44441096
3-[({4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 40467027
3-[({4-[4-({[(1S)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 25834414
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
4-[[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
CID 154649067
2-[[4-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
CID 122191545
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid
CID 155525533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid (CID 90426696) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid is CC(OC(=O)Nc1c(F)noc1-c1ccc(C(=O)NC(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]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CZCLAZIXOXHSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O6/c1-16(20-9-5-6-10-21(20)29)38-28(37)32-23-24(39-33-25(23)30)18-11-13-19(14-12-18)26(34)31-22(27(35)36)15-17-7-3-2-4-8-17/h2-14,16,22H,15H2,1H3,(H,31,34)(H,32,37)(H,35,36).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoro-1,2-oxazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 551.96 g/mol, XLogP of 5.87, 9 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]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90426696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).