(2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid

C29H24F6N2O9S — CID 162670921

IUPAC(2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23F3N2O7S.C2HF3O2/c1-15-2-9-19(10-3-15)40(37,38)32-13-21(17-5-7-18(8-6-17)27(28,29)30)20-11-4-16(12-22(20)32)14-39-24(26(35)36)23(31)25(33)34;3-2(4,5)1(6)7/h2-13,23-24H,14,31H2,1H3,(H,33,34)(H,35,36);(H,6,7)/t23-,24-;/m0./s1
InChIKeyZWFTYWHNQILZJM-UKOKCHKQSA-N
MW690.57 g/mol
LogP4.89
Rot. Bonds9

About (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid

(2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 162670921) has the molecular formula C29H24F6N2O9S and a molecular weight of 690.57 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID162670921
Molecular FormulaC29H24F6N2O9S
Molecular Weight690.57 g/mol
Exact Mass690.11
IUPAC Name(2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23F3N2O7S.C2HF3O2/c1-15-2-9-19(10-3-15)40(37,38)32-13-21(17-5-7-18(8-6-17)27(28,29)30)20-11-4-16(12-22(20)32)14-39-24(26(35)36)23(31)25(33)34;3-2(4,5)1(6)7/h2-13,23-24H,14,31H2,1H3,(H,33,34)(H,35,36);(H,6,7)/t23-,24-;/m0./s1
InChIKeyZWFTYWHNQILZJM-UKOKCHKQSA-N
XLogP4.89
TPSA186.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.57
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 162313490
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 101101781
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 67642786
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid (CID 162670921) is (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZWFTYWHNQILZJM-UKOKCHKQSA-N. The full InChI is InChI=1S/C27H23F3N2O7S.C2HF3O2/c1-15-2-9-19(10-3-15)40(37,38)32-13-21(17-5-7-18(8-6-17)27(28,29)30)20-11-4-16(12-22(20)32)14-39-24(26(35)36)23(31)25(33)34;3-2(4,5)1(6)7/h2-13,23-24H,14,31H2,1H3,(H,33,34)(H,35,36);(H,6,7)/t23-,24-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid?
(2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 690.57 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]methoxy]butanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162670921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).