3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid

C25H36N4O4 — CID 90458702

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cc(C2CC2)no1
InChIInChI=1S/C25H36N4O4/c1-15(2)13-29(14-16(3)4)22-9-8-19(17(5)10-24(30)31)11-21(22)26-25(32)27-23-12-20(28-33-23)18-6-7-18/h8-9,11-12,15-18H,6-7,10,13-14H2,1-5H3,(H,30,31)(H2,26,27,32)
InChIKeyCFFHYTMKTFAAFB-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.89
Rot. Bonds11

About 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid (PubChem CID 90458702) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
PubChem CID90458702
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cc(C2CC2)no1
InChIInChI=1S/C25H36N4O4/c1-15(2)13-29(14-16(3)4)22-9-8-19(17(5)10-24(30)31)11-21(22)26-25(32)27-23-12-20(28-33-23)18-6-7-18/h8-9,11-12,15-18H,6-7,10,13-14H2,1-5H3,(H,30,31)(H2,26,27,32)
InChIKeyCFFHYTMKTFAAFB-UHFFFAOYSA-N
XLogP5.89
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid (CID 90458702) is 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cc(C2CC2)no1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is CFFHYTMKTFAAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-15(2)13-29(14-16(3)4)22-9-8-19(17(5)10-24(30)31)11-21(22)26-25(32)27-23-12-20(28-33-23)18-6-7-18/h8-9,11-12,15-18H,6-7,10,13-14H2,1-5H3,(H,30,31)(H2,26,27,32).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 456.59 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90458702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).