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

C29H27N3O7 — CID 90427168

IUPAC2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(COc3ccccc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H27N3O7/c1-18-25(31-29(36)38-19(2)20-9-5-3-6-10-20)26(39-32-18)21-13-15-22(16-14-21)27(33)30-24(28(34)35)17-37-23-11-7-4-8-12-23/h3-16,19,24H,17H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyUDKWPKLTCCWTBJ-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.22
Rot. Bonds10

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

2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid (PubChem CID 90427168) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
PubChem CID90427168
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(COc3ccccc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H27N3O7/c1-18-25(31-29(36)38-19(2)20-9-5-3-6-10-20)26(39-32-18)21-13-15-22(16-14-21)27(33)30-24(28(34)35)17-37-23-11-7-4-8-12-23/h3-16,19,24H,17H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyUDKWPKLTCCWTBJ-UHFFFAOYSA-N
XLogP5.22
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid with MolForge

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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
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
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
4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid
CID 90427947
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
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
(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
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid?
The IUPAC name of 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid (CID 90427168) is 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid.
What is the SMILES notation for 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid?
The canonical SMILES for 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid is Cc1noc(-c2ccc(C(=O)NC(COc3ccccc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid?
The InChIKey is UDKWPKLTCCWTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-18-25(31-29(36)38-19(2)20-9-5-3-6-10-20)26(39-32-18)21-13-15-22(16-14-21)27(33)30-24(28(34)35)17-37-23-11-7-4-8-12-23/h3-16,19,24H,17H2,1-2H3,(H,30,33)(H,31,36)(H,34,35).
What are the key properties of 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid?
2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid has a molecular weight of 529.55 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid is sourced from PubChem (CID 90427168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).