3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane

C28H33F3N2O7S — CID 143068402

IUPAC3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane
SMILESC=C(/C=C\C=C/CC)NC(=O)Oc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc1.COC(F)(F)F
InChIInChI=1S/C26H30N2O6S.C2H3F3O/c1-5-6-7-8-9-19(4)27-26(31)34-22-14-10-20(11-15-22)21-12-16-23(17-13-21)35(32,33)28-24(18(2)3)25(29)30;1-6-2(3,4)5/h6-18,24,28H,4-5H2,1-3H3,(H,27,31)(H,29,30);1H3/b7-6-,9-8-;
InChIKeyZPBAABQMGYLLQF-QVKWFISBSA-N
MW598.64 g/mol
LogP6.02
Rot. Bonds11

About 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane

3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane (PubChem CID 143068402) has the molecular formula C28H33F3N2O7S and a molecular weight of 598.64 g/mol. Its IUPAC name is 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane.

Molecular Properties

Compound Name3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane
PubChem CID143068402
Molecular FormulaC28H33F3N2O7S
Molecular Weight598.64 g/mol
Exact Mass598.20
IUPAC Name3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane
SMILESC=C(/C=C\C=C/CC)NC(=O)Oc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc1.COC(F)(F)F
InChIInChI=1S/C26H30N2O6S.C2H3F3O/c1-5-6-7-8-9-19(4)27-26(31)34-22-14-10-20(11-15-22)21-12-16-23(17-13-21)35(32,33)28-24(18(2)3)25(29)30;1-6-2(3,4)5/h6-18,24,28H,4-5H2,1-3H3,(H,27,31)(H,29,30);1H3/b7-6-,9-8-;
InChIKeyZPBAABQMGYLLQF-QVKWFISBSA-N
XLogP6.02
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane with MolForge

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Related Compounds

2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110815
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 136551844
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane?
The IUPAC name of 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane (CID 143068402) is 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane.
What is the SMILES notation for 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane?
The canonical SMILES for 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane is C=C(/C=C\C=C/CC)NC(=O)Oc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc1.COC(F)(F)F.
What is the InChIKey of 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane?
The InChIKey is ZPBAABQMGYLLQF-QVKWFISBSA-N. The full InChI is InChI=1S/C26H30N2O6S.C2H3F3O/c1-5-6-7-8-9-19(4)27-26(31)34-22-14-10-20(11-15-22)21-12-16-23(17-13-21)35(32,33)28-24(18(2)3)25(29)30;1-6-2(3,4)5/h6-18,24,28H,4-5H2,1-3H3,(H,27,31)(H,29,30);1H3/b7-6-,9-8-;.
What are the key properties of 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane?
3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane has a molecular weight of 598.64 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane is sourced from PubChem (CID 143068402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).