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

C25H40N2O4S — CID 135171991

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC1CCS(=O)(=O)CC1)C1CCCCC1
InChIInChI=1S/C25H40N2O4S/c1-18(2)17-27(22-7-5-4-6-8-22)24-10-9-20(19(3)15-25(28)29)16-23(24)26-21-11-13-32(30,31)14-12-21/h9-10,16,18-19,21-22,26H,4-8,11-15,17H2,1-3H3,(H,28,29)
InChIKeyWWUAWZCKAGAXQO-UHFFFAOYSA-N
MW464.67 g/mol
LogP5.05
Rot. Bonds9

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

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid (PubChem CID 135171991) has the molecular formula C25H40N2O4S and a molecular weight of 464.67 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
PubChem CID135171991
Molecular FormulaC25H40N2O4S
Molecular Weight464.67 g/mol
Exact Mass464.27
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC1CCS(=O)(=O)CC1)C1CCCCC1
InChIInChI=1S/C25H40N2O4S/c1-18(2)17-27(22-7-5-4-6-8-22)24-10-9-20(19(3)15-25(28)29)16-23(24)26-21-11-13-32(30,31)14-12-21/h9-10,16,18-19,21-22,26H,4-8,11-15,17H2,1-3H3,(H,28,29)
InChIKeyWWUAWZCKAGAXQO-UHFFFAOYSA-N
XLogP5.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid with MolForge

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Related Compounds

3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
1-N-cyclohexyl-2-N-methyl-1-N-(2-methylpropyl)-4-pent-4-en-2-ylbenzene-1,2-diamine
CID 145280061
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid (CID 135171991) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC1CCS(=O)(=O)CC1)C1CCCCC1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid?
The InChIKey is WWUAWZCKAGAXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4S/c1-18(2)17-27(22-7-5-4-6-8-22)24-10-9-20(19(3)15-25(28)29)16-23(24)26-21-11-13-32(30,31)14-12-21/h9-10,16,18-19,21-22,26H,4-8,11-15,17H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid has a molecular weight of 464.67 g/mol, XLogP of 5.05, 9 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-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135171991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).