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

C21H29F3N4O2S — CID 135153217

IUPAC(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C21H29F3N4O2S/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30)/t14-/m1/s1
InChIKeyPVMNIEAHLNXJHJ-CQSZACIVSA-N
MW458.55 g/mol
LogP6.00
Rot. Bonds10

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

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid (PubChem CID 135153217) has the molecular formula C21H29F3N4O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
PubChem CID135153217
Molecular FormulaC21H29F3N4O2S
Molecular Weight458.55 g/mol
Exact Mass458.20
IUPAC Name(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C21H29F3N4O2S/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30)/t14-/m1/s1
InChIKeyPVMNIEAHLNXJHJ-CQSZACIVSA-N
XLogP6.00
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid (CID 135153217) is (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The InChIKey is PVMNIEAHLNXJHJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29F3N4O2S/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30)/t14-/m1/s1.
What are the key properties of (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 135153217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).