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

C27H29N3O6 — CID 172724894

IUPAC4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
SMILESCc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(C(=O)NC(CCC2CC2)C(=O)O)cc1
InChIInChI=1S/C27H29N3O6/c1-16-23(25(36-30-16)29-27(34)35-17(2)19-6-4-3-5-7-19)20-11-13-21(14-12-20)24(31)28-22(26(32)33)15-10-18-8-9-18/h3-7,11-14,17-18,22H,8-10,15H2,1-2H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyGZZBNBBOJUGDQR-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.33
Rot. Bonds10

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

4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid (PubChem CID 172724894) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
PubChem CID172724894
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
SMILESCc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(C(=O)NC(CCC2CC2)C(=O)O)cc1
InChIInChI=1S/C27H29N3O6/c1-16-23(25(36-30-16)29-27(34)35-17(2)19-6-4-3-5-7-19)20-11-13-21(14-12-20)24(31)28-22(26(32)33)15-10-18-8-9-18/h3-7,11-14,17-18,22H,8-10,15H2,1-2H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyGZZBNBBOJUGDQR-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-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-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-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]oxy]butanoic acid
CID 172771306
3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
CID 172731645
3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
CID 172816458
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
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172718077
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
CID 90426789
2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428287
4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
CID 172722238
[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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid (CID 172724894) is 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid is Cc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(C(=O)NC(CCC2CC2)C(=O)O)cc1.
What is the InChIKey of 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid?
The InChIKey is GZZBNBBOJUGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16-23(25(36-30-16)29-27(34)35-17(2)19-6-4-3-5-7-19)20-11-13-21(14-12-20)24(31)28-22(26(32)33)15-10-18-8-9-18/h3-7,11-14,17-18,22H,8-10,15H2,1-2H3,(H,28,31)(H,29,34)(H,32,33).
What are the key properties of 4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid?
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-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-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 172724894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).