2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid

C26H26ClN3O6 — CID 172789011

IUPAC2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid
SMILESCC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(CC2CC2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O6/c1-15(20-4-2-3-5-21(20)27)36-26(34)28-13-19-14-35-30-23(19)17-8-10-18(11-9-17)24(31)29-22(25(32)33)12-16-6-7-16/h2-5,8-11,14-16,22H,6-7,12-13H2,1H3,(H,28,34)(H,29,31)(H,32,33)
InChIKeyPHLPUEBGWWNUDZ-UHFFFAOYSA-N
MW511.96 g/mol
LogP4.97
Rot. Bonds10

About 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid

2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid (PubChem CID 172789011) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid
PubChem CID172789011
Molecular FormulaC26H26ClN3O6
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Name2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid
SMILESCC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(CC2CC2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O6/c1-15(20-4-2-3-5-21(20)27)36-26(34)28-13-19-14-35-30-23(19)17-8-10-18(11-9-17)24(31)29-22(25(32)33)12-16-6-7-16/h2-5,8-11,14-16,22H,6-7,12-13H2,1H3,(H,28,34)(H,29,31)(H,32,33)
InChIKeyPHLPUEBGWWNUDZ-UHFFFAOYSA-N
XLogP4.97
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid
CID 172846929
3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid
CID 172864401
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427068
(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]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
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
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
CID 172724894
3-cyclopropyl-2-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535841
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
[(1S)-1-(2-chlorophenyl)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7879449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid (CID 172789011) is 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid is CC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(CC2CC2)C(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid?
The InChIKey is PHLPUEBGWWNUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-15(20-4-2-3-5-21(20)27)36-26(34)28-13-19-14-35-30-23(19)17-8-10-18(11-9-17)24(31)29-22(25(32)33)12-16-6-7-16/h2-5,8-11,14-16,22H,6-7,12-13H2,1H3,(H,28,34)(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid?
2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid has a molecular weight of 511.96 g/mol, XLogP of 4.97, 10 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]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 172789011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).