3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid

C24H35N3O2S — CID 126722123

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NCc1nccs1)C1CCCCC1
InChIInChI=1S/C24H35N3O2S/c1-17(2)16-27(20-7-5-4-6-8-20)22-10-9-19(18(3)13-24(28)29)14-21(22)26-15-23-25-11-12-30-23/h9-12,14,17-18,20,26H,4-8,13,15-16H2,1-3H3,(H,28,29)
InChIKeyBBYABTDXNWJPPM-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.13
Rot. Bonds10

About 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid (PubChem CID 126722123) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
PubChem CID126722123
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NCc1nccs1)C1CCCCC1
InChIInChI=1S/C24H35N3O2S/c1-17(2)16-27(20-7-5-4-6-8-20)22-10-9-19(18(3)13-24(28)29)14-21(22)26-15-23-25-11-12-30-23/h9-12,14,17-18,20,26H,4-8,13,15-16H2,1-3H3,(H,28,29)
InChIKeyBBYABTDXNWJPPM-UHFFFAOYSA-N
XLogP6.13
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid (CID 126722123) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1NCc1nccs1)C1CCCCC1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid?
The InChIKey is BBYABTDXNWJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-17(2)16-27(20-7-5-4-6-8-20)22-10-9-19(18(3)13-24(28)29)14-21(22)26-15-23-25-11-12-30-23/h9-12,14,17-18,20,26H,4-8,13,15-16H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid has a molecular weight of 429.63 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid is sourced from PubChem (CID 126722123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).