(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid

C27H36N2O4 — CID 121345919

IUPAC(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@@H](CC(=O)O)Cc2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C27H36N2O4/c1-15(2)9-18-11-20(12-18)26-25(19-6-7-19)23(29-33-26)13-21(14-24(30)31)27(32)28-22-8-5-16(3)10-17(22)4/h5,8,10,15,18-21H,6-7,9,11-14H2,1-4H3,(H,28,32)(H,30,31)/t18?,20?,21-/m1/s1
InChIKeyFJFVDBVVDHYPAO-DQVLVPHSSA-N
MW452.60 g/mol
LogP5.98
Rot. Bonds10

About (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid

(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 121345919) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID121345919
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@@H](CC(=O)O)Cc2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C27H36N2O4/c1-15(2)9-18-11-20(12-18)26-25(19-6-7-19)23(29-33-26)13-21(14-24(30)31)27(32)28-22-8-5-16(3)10-17(22)4/h5,8,10,15,18-21H,6-7,9,11-14H2,1-4H3,(H,28,32)(H,30,31)/t18?,20?,21-/m1/s1
InChIKeyFJFVDBVVDHYPAO-DQVLVPHSSA-N
XLogP5.98
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid (CID 121345919) is (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)[C@@H](CC(=O)O)Cc2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1.
What is the InChIKey of (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is FJFVDBVVDHYPAO-DQVLVPHSSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-15(2)9-18-11-20(12-18)26-25(19-6-7-19)23(29-33-26)13-21(14-24(30)31)27(32)28-22-8-5-16(3)10-17(22)4/h5,8,10,15,18-21H,6-7,9,11-14H2,1-4H3,(H,28,32)(H,30,31)/t18?,20?,21-/m1/s1.
What are the key properties of (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 452.60 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 121345919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).