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

C23H34N4O2S — CID 126722118

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C2CC2)s1
InChIInChI=1S/C23H34N4O2S/c1-14(2)12-27(13-15(3)4)20-9-8-18(16(5)10-21(28)29)11-19(20)24-23-26-25-22(30-23)17-6-7-17/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,24,26)(H,28,29)
InChIKeyISLOTAVBTPMHJW-UHFFFAOYSA-N
MW430.62 g/mol
LogP5.86
Rot. Bonds11

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

3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid (PubChem CID 126722118) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
PubChem CID126722118
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C2CC2)s1
InChIInChI=1S/C23H34N4O2S/c1-14(2)12-27(13-15(3)4)20-9-8-18(16(5)10-21(28)29)11-19(20)24-23-26-25-22(30-23)17-6-7-17/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,24,26)(H,28,29)
InChIKeyISLOTAVBTPMHJW-UHFFFAOYSA-N
XLogP5.86
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid (CID 126722118) is 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C2CC2)s1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
The InChIKey is ISLOTAVBTPMHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-14(2)12-27(13-15(3)4)20-9-8-18(16(5)10-21(28)29)11-19(20)24-23-26-25-22(30-23)17-6-7-17/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,24,26)(H,28,29).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid has a molecular weight of 430.62 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 126722118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).