2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid

C28H31NO5S — CID 53358262

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid
SMILESCc1ccc(-c2cccc(CN(CC(=O)O)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)c2)cc1C
InChIInChI=1S/C28H31NO5S/c1-19-8-9-23(14-20(19)2)22-7-5-6-21(15-22)17-29(18-27(30)31)35(32,33)25-10-11-26-24(16-25)12-13-28(3,4)34-26/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,30,31)
InChIKeyFRJFDRUTWIYZGT-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.35
Rot. Bonds7

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid (PubChem CID 53358262) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid
PubChem CID53358262
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid
SMILESCc1ccc(-c2cccc(CN(CC(=O)O)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)c2)cc1C
InChIInChI=1S/C28H31NO5S/c1-19-8-9-23(14-20(19)2)22-7-5-6-21(15-22)17-29(18-27(30)31)35(32,33)25-10-11-26-24(16-25)12-13-28(3,4)34-26/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,30,31)
InChIKeyFRJFDRUTWIYZGT-UHFFFAOYSA-N
XLogP5.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358261
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
CID 53357915
2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358978
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetamide
CID 118709707
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
CID 53357792
2-[[3-cyano-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53357137
tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
CID 58409105
2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 67355114
2,2-dimethyl-N,N-bis(pyridin-2-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
CID 2738472
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid
CID 163791245
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
CID 67354152

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid (CID 53358262) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid is Cc1ccc(-c2cccc(CN(CC(=O)O)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)c2)cc1C.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid?
The InChIKey is FRJFDRUTWIYZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-19-8-9-23(14-20(19)2)22-7-5-6-21(15-22)17-29(18-27(30)31)35(32,33)25-10-11-26-24(16-25)12-13-28(3,4)34-26/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,30,31).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid has a molecular weight of 493.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 53358262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).