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

C23H31F3N4O4 — CID 90459153

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cc(C(F)(F)F)no1
InChIInChI=1S/C23H31F3N4O4/c1-13(2)11-30(12-14(3)4)18-7-6-16(15(5)8-21(31)32)9-17(18)27-22(33)28-20-10-19(29-34-20)23(24,25)26/h6-7,9-10,13-15H,8,11-12H2,1-5H3,(H,31,32)(H2,27,28,33)
InChIKeyVWJXKEXISKRHQR-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.03
Rot. Bonds10

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

3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid (PubChem CID 90459153) has the molecular formula C23H31F3N4O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
PubChem CID90459153
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1NC(=O)Nc1cc(C(F)(F)F)no1
InChIInChI=1S/C23H31F3N4O4/c1-13(2)11-30(12-14(3)4)18-7-6-16(15(5)8-21(31)32)9-17(18)27-22(33)28-20-10-19(29-34-20)23(24,25)26/h6-7,9-10,13-15H,8,11-12H2,1-5H3,(H,31,32)(H2,27,28,33)
InChIKeyVWJXKEXISKRHQR-UHFFFAOYSA-N
XLogP6.03
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.03
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-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid (CID 90459153) is 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-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(C(F)(F)F)no1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid?
The InChIKey is VWJXKEXISKRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O4/c1-13(2)11-30(12-14(3)4)18-7-6-16(15(5)8-21(31)32)9-17(18)27-22(33)28-20-10-19(29-34-20)23(24,25)26/h6-7,9-10,13-15H,8,11-12H2,1-5H3,(H,31,32)(H2,27,28,33).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid has a molecular weight of 484.52 g/mol, XLogP of 6.03, 10 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-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90459153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).