2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C30H28ClN3O6 — CID 90426965

IUPAC2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(NC(=O)c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C30H28ClN3O6/c1-17-8-10-20(11-9-17)16-25(29(36)37)32-28(35)22-14-12-21(13-15-22)27-26(18(2)34-40-27)33-30(38)39-19(3)23-6-4-5-7-24(23)31/h4-15,19,25H,16H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t19-,25?/m1/s1
InChIKeyFVGWGHOSJIRUFY-OEPVSBQMSA-N
MW562.02 g/mol
LogP6.35
Rot. Bonds9

About 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 90426965) has the molecular formula C30H28ClN3O6 and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID90426965
Molecular FormulaC30H28ClN3O6
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(NC(=O)c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C30H28ClN3O6/c1-17-8-10-20(11-9-17)16-25(29(36)37)32-28(35)22-14-12-21(13-15-22)27-26(18(2)34-40-27)33-30(38)39-19(3)23-6-4-5-7-24(23)31/h4-15,19,25H,16H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t19-,25?/m1/s1
InChIKeyFVGWGHOSJIRUFY-OEPVSBQMSA-N
XLogP6.35
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic 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

(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
(2R)-2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 86290743
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 90428623
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 90426965) is 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(NC(=O)c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is FVGWGHOSJIRUFY-OEPVSBQMSA-N. The full InChI is InChI=1S/C30H28ClN3O6/c1-17-8-10-20(11-9-17)16-25(29(36)37)32-28(35)22-14-12-21(13-15-22)27-26(18(2)34-40-27)33-30(38)39-19(3)23-6-4-5-7-24(23)31/h4-15,19,25H,16H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t19-,25?/m1/s1.
What are the key properties of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 562.02 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 90426965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).