3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid

C26H35N3O5S — CID 122586496

IUPAC3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(C)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C26H35N3O5S/c1-5-29(21-12-14-35(33,34)15-13-21)23-11-8-19(26(3,4)17-24(30)31)16-22(23)28-25(32)27-20-9-6-18(2)7-10-20/h6-11,16,21H,5,12-15,17H2,1-4H3,(H,30,31)(H2,27,28,32)
InChIKeyLSFUXMDYZFSTLX-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.79
Rot. Bonds8

About 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid

3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid (PubChem CID 122586496) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
PubChem CID122586496
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(C)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C26H35N3O5S/c1-5-29(21-12-14-35(33,34)15-13-21)23-11-8-19(26(3,4)17-24(30)31)16-22(23)28-25(32)27-20-9-6-18(2)7-10-20/h6-11,16,21H,5,12-15,17H2,1-4H3,(H,30,31)(H2,27,28,32)
InChIKeyLSFUXMDYZFSTLX-UHFFFAOYSA-N
XLogP4.79
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid with MolForge

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Related Compounds

4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 130320606
(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
CID 130320618
3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
CID 122586327
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid
CID 122588090
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
CID 122587349
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
CID 122587894
methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
CID 122586951
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676128
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid (CID 122586496) is 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid is CCN(c1ccc(C(C)(C)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
The InChIKey is LSFUXMDYZFSTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-5-29(21-12-14-35(33,34)15-13-21)23-11-8-19(26(3,4)17-24(30)31)16-22(23)28-25(32)27-20-9-6-18(2)7-10-20/h6-11,16,21H,5,12-15,17H2,1-4H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid has a molecular weight of 501.65 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 122586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).