3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid

C27H36N4O4 — CID 121340293

IUPAC3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid
SMILESCC(C)CC1CC(c2nnc(C(CC(=O)O)C3CN(C(=O)OCc4ccccc4)C3)n2C2CC2)C1
InChIInChI=1S/C27H36N4O4/c1-17(2)10-19-11-20(12-19)25-28-29-26(31(25)22-8-9-22)23(13-24(32)33)21-14-30(15-21)27(34)35-16-18-6-4-3-5-7-18/h3-7,17,19-23H,8-16H2,1-2H3,(H,32,33)
InChIKeyJZNPCJLAAYEZDK-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.98
Rot. Bonds10

About 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid

3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid (PubChem CID 121340293) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid
PubChem CID121340293
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid
SMILESCC(C)CC1CC(c2nnc(C(CC(=O)O)C3CN(C(=O)OCc4ccccc4)C3)n2C2CC2)C1
InChIInChI=1S/C27H36N4O4/c1-17(2)10-19-11-20(12-19)25-28-29-26(31(25)22-8-9-22)23(13-24(32)33)21-14-30(15-21)27(34)35-16-18-6-4-3-5-7-18/h3-7,17,19-23H,8-16H2,1-2H3,(H,32,33)
InChIKeyJZNPCJLAAYEZDK-UHFFFAOYSA-N
XLogP4.98
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
tert-butyl (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
CID 121340315
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate
CID 121340176
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
CID 177342463
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid (CID 121340293) is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid is CC(C)CC1CC(c2nnc(C(CC(=O)O)C3CN(C(=O)OCc4ccccc4)C3)n2C2CC2)C1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid?
The InChIKey is JZNPCJLAAYEZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-17(2)10-19-11-20(12-19)25-28-29-26(31(25)22-8-9-22)23(13-24(32)33)21-14-30(15-21)27(34)35-16-18-6-4-3-5-7-18/h3-7,17,19-23H,8-16H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid?
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-3-(1-phenylmethoxycarbonylazetidin-3-yl)propanoic acid is sourced from PubChem (CID 121340293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).