3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid

C29H25F2N3O6 — CID 90427069

IUPAC3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(Cc3ccc(F)c(F)c3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H25F2N3O6/c1-16-25(33-29(38)39-17(2)19-6-4-3-5-7-19)26(40-34-16)20-9-11-21(12-10-20)27(35)32-24(28(36)37)15-18-8-13-22(30)23(31)14-18/h3-14,17,24H,15H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyXCZBLVLMQUDJMI-UHFFFAOYSA-N
MW549.53 g/mol
LogP5.66
Rot. Bonds9

About 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid

3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid (PubChem CID 90427069) has the molecular formula C29H25F2N3O6 and a molecular weight of 549.53 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
PubChem CID90427069
Molecular FormulaC29H25F2N3O6
Molecular Weight549.53 g/mol
Exact Mass549.17
IUPAC Name3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(Cc3ccc(F)c(F)c3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H25F2N3O6/c1-16-25(33-29(38)39-17(2)19-6-4-3-5-7-19)26(40-34-16)20-9-11-21(12-10-20)27(35)32-24(28(36)37)15-18-8-13-22(30)23(31)14-18/h3-14,17,24H,15H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyXCZBLVLMQUDJMI-UHFFFAOYSA-N
XLogP5.66
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427068
2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
CID 90427168
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
(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-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 90427394
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 160748723
4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid
CID 90427947
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid (CID 90427069) is 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid is Cc1noc(-c2ccc(C(=O)NC(Cc3ccc(F)c(F)c3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
The InChIKey is XCZBLVLMQUDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O6/c1-16-25(33-29(38)39-17(2)19-6-4-3-5-7-19)26(40-34-16)20-9-11-21(12-10-20)27(35)32-24(28(36)37)15-18-8-13-22(30)23(31)14-18/h3-14,17,24H,15H2,1-2H3,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid has a molecular weight of 549.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 90427069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).