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

C26H27N3O6 — CID 90427068

IUPAC3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(CC3CC3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C26H27N3O6/c1-15-22(28-26(33)34-16(2)18-6-4-3-5-7-18)23(35-29-15)19-10-12-20(13-11-19)24(30)27-21(25(31)32)14-17-8-9-17/h3-7,10-13,16-17,21H,8-9,14H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyBOBBTIVLDNZSES-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.94
Rot. Bonds9

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

3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid (PubChem CID 90427068) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
PubChem CID90427068
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(CC3CC3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C26H27N3O6/c1-15-22(28-26(33)34-16(2)18-6-4-3-5-7-18)23(35-29-15)19-10-12-20(13-11-19)24(30)27-21(25(31)32)14-17-8-9-17/h3-7,10-13,16-17,21H,8-9,14H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyBOBBTIVLDNZSES-UHFFFAOYSA-N
XLogP4.94
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid
CID 90427947
2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
CID 90427168
[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
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
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
CID 172724894
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid (CID 90427068) is 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid is Cc1noc(-c2ccc(C(=O)NC(CC3CC3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
The InChIKey is BOBBTIVLDNZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-15-22(28-26(33)34-16(2)18-6-4-3-5-7-18)23(35-29-15)19-10-12-20(13-11-19)24(30)27-21(25(31)32)14-17-8-9-17/h3-7,10-13,16-17,21H,8-9,14H2,1-2H3,(H,27,30)(H,28,33)(H,31,32).
What are the key properties of 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid?
3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid has a molecular weight of 477.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 90427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).