2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate

C40H53NO8S2 — CID 121494079

IUPAC2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1S(=O)(=O)O.CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
InChIInChI=1S/C22H29NO2.C18H24O6S2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-17(2,3)13-9-7-12-11(15(13)25(19,20)21)8-10-14(18(4,5)6)16(12)26(22,23)24/h6-15,18H,5,16-17H2,1-4H3;7-10H,1-6H3,(H,19,20,21)(H,22,23,24)/t18-,22+;/m0./s1
InChIKeyGBLQLHTZHJQHLJ-VNJAQMQMSA-N
MW740.00 g/mol
LogP8.20
Rot. Bonds10

About 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate

2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (PubChem CID 121494079) has the molecular formula C40H53NO8S2 and a molecular weight of 740.00 g/mol. Its IUPAC name is 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
PubChem CID121494079
Molecular FormulaC40H53NO8S2
Molecular Weight740.00 g/mol
Exact Mass739.32
IUPAC Name2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILESCC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1S(=O)(=O)O.CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
InChIInChI=1S/C22H29NO2.C18H24O6S2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-17(2,3)13-9-7-12-11(15(13)25(19,20)21)8-10-14(18(4,5)6)16(12)26(22,23)24/h6-15,18H,5,16-17H2,1-4H3;7-10H,1-6H3,(H,19,20,21)(H,22,23,24)/t18-,22+;/m0./s1
InChIKeyGBLQLHTZHJQHLJ-VNJAQMQMSA-N
XLogP8.20
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.00
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
CID 15329
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;formaldehyde
CID 175270994
[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
CID 77439760
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 11592628
[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
CID 56845867
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
CID 688064
[(3S)-4-(dimethylamino)-3-methyl-4-oxo-1,2-diphenylbutan-2-yl] carbamate
CID 67430934
(2S,3R)-3-deuteriooxy-N,N,2-trimethyl-3,4-diphenylbutan-1-amine
CID 87815163
(2R,3R)-4-(dimethylamino)-3-methyl-2-phenylbutan-2-ol
CID 14962367
2,7-ditert-butylnaphthalene-1-sulfonic acid
CID 14761
(2-methyl-1-phenylbutan-2-yl) butanoate
CID 174407346
6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one;methanol;pyridine
CID 175330343

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The IUPAC name of 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate (CID 121494079) is 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate.
What is the SMILES notation for 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The canonical SMILES for 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1S(=O)(=O)O.CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.
What is the InChIKey of 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
The InChIKey is GBLQLHTZHJQHLJ-VNJAQMQMSA-N. The full InChI is InChI=1S/C22H29NO2.C18H24O6S2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-17(2,3)13-9-7-12-11(15(13)25(19,20)21)8-10-14(18(4,5)6)16(12)26(22,23)24/h6-15,18H,5,16-17H2,1-4H3;7-10H,1-6H3,(H,19,20,21)(H,22,23,24)/t18-,22+;/m0./s1.
What are the key properties of 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate?
2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate has a molecular weight of 740.00 g/mol, XLogP of 8.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate is sourced from PubChem (CID 121494079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).