3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid

C29H28ClN3O5 — CID 90427394

IUPAC3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
SMILESCc1noc(-c2ccc(CNC(Cc3ccc(Cl)cc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H28ClN3O5/c1-18-26(32-29(36)37-19(2)22-6-4-3-5-7-22)27(38-33-18)23-12-8-21(9-13-23)17-31-25(28(34)35)16-20-10-14-24(30)15-11-20/h3-15,19,25,31H,16-17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyZFXMTKVTPGQRSD-UHFFFAOYSA-N
MW534.01 g/mol
LogP6.40
Rot. Bonds10

About 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid

3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid (PubChem CID 90427394) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
PubChem CID90427394
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Name3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
SMILESCc1noc(-c2ccc(CNC(Cc3ccc(Cl)cc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H28ClN3O5/c1-18-26(32-29(36)37-19(2)22-6-4-3-5-7-22)27(38-33-18)23-12-8-21(9-13-23)17-31-25(28(34)35)16-20-10-14-24(30)15-11-20/h3-15,19,25,31H,16-17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyZFXMTKVTPGQRSD-UHFFFAOYSA-N
XLogP6.40
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-cyclopropyl-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 159063140
(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
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
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]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
CID 86290787
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid (CID 90427394) is 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid is Cc1noc(-c2ccc(CNC(Cc3ccc(Cl)cc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?
The InChIKey is ZFXMTKVTPGQRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-18-26(32-29(36)37-19(2)22-6-4-3-5-7-22)27(38-33-18)23-12-8-21(9-13-23)17-31-25(28(34)35)16-20-10-14-24(30)15-11-20/h3-15,19,25,31H,16-17H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid has a molecular weight of 534.01 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 90427394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).