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

C26H27NO5S — CID 53354793

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H27NO5S/c1-26(2)14-13-22-16-23(11-12-24(22)32-26)33(30,31)27(18-25(28)29)17-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,29)
InChIKeyOCSXPYWYWXVJMV-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.73
Rot. Bonds7

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

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid (PubChem CID 53354793) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid
PubChem CID53354793
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H27NO5S/c1-26(2)14-13-22-16-23(11-12-24(22)32-26)33(30,31)27(18-25(28)29)17-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,29)
InChIKeyOCSXPYWYWXVJMV-UHFFFAOYSA-N
XLogP4.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[3-(3,5-Dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53354789
2-[[1-[3-(3,5-Dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 127039864
2-[[3-(3,5-Dichlorophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358485
2-[[4-(3,5-Dichlorophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358723
2-[[3-[4-(3,5-Dichlorophenyl)phenyl]oxolan-3-yl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53372010
2-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
CID 102340761
2-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(2-phenoxyphenyl)methyl]amino]acetic acid
CID 118709691
2-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
CID 118709692
2-[[4-(Difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
CID 127040550
2-[[4-(Difluoromethoxy)phenyl]sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
CID 127041215
Keap1-Nrf2-IN-12
CID 145952882
N-[(4-methoxy-3-methylphenyl)sulfonyl]-N-(2-phenylethyl)glycine
CID 2230280

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid (CID 53354793) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid?
The InChIKey is OCSXPYWYWXVJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-26(2)14-13-22-16-23(11-12-24(22)32-26)33(30,31)27(18-25(28)29)17-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,29).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenylphenyl)methyl]amino]acetic acid has a molecular weight of 465.57 g/mol, XLogP of 4.73, 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-phenylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 53354793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).