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

C27H29N3O6 — CID 90427947

IUPAC4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(CC(=O)O)CC3CC3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H29N3O6/c1-16-24(29-27(34)35-17(2)19-6-4-3-5-7-19)25(36-30-16)20-10-12-21(13-11-20)26(33)28-22(15-23(31)32)14-18-8-9-18/h3-7,10-13,17-18,22H,8-9,14-15H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
InChIKeyLFBZMNALUHORLM-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.33
Rot. Bonds10

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

4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid (PubChem CID 90427947) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid
PubChem CID90427947
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid
SMILESCc1noc(-c2ccc(C(=O)NC(CC(=O)O)CC3CC3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H29N3O6/c1-16-24(29-27(34)35-17(2)19-6-4-3-5-7-19)25(36-30-16)20-10-12-21(13-11-20)26(33)28-22(15-23(31)32)14-18-8-9-18/h3-7,10-13,17-18,22H,8-9,14-15H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
InChIKeyLFBZMNALUHORLM-UHFFFAOYSA-N
XLogP5.33
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427068
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
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
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
[(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-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
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 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid (CID 90427947) is 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid is Cc1noc(-c2ccc(C(=O)NC(CC(=O)O)CC3CC3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid?
The InChIKey is LFBZMNALUHORLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16-24(29-27(34)35-17(2)19-6-4-3-5-7-19)25(36-30-16)20-10-12-21(13-11-20)26(33)28-22(15-23(31)32)14-18-8-9-18/h3-7,10-13,17-18,22H,8-9,14-15H2,1-2H3,(H,28,33)(H,29,34)(H,31,32).
What are the key properties of 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid?
4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid has a molecular weight of 491.54 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 90427947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).