2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid

C28H31NO6S — CID 53357915

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C28H31NO6S/c1-19-7-5-6-8-24(19)20-9-11-25(34-4)22(15-20)17-29(18-27(30)31)36(32,33)23-10-12-26-21(16-23)13-14-28(2,3)35-26/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,30,31)
InChIKeyPIGGSJBQUIUDAI-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.05
Rot. Bonds8

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid (PubChem CID 53357915) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
PubChem CID53357915
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C28H31NO6S/c1-19-7-5-6-8-24(19)20-9-11-25(34-4)22(15-20)17-29(18-27(30)31)36(32,33)23-10-12-26-21(16-23)13-14-28(2,3)35-26/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,30,31)
InChIKeyPIGGSJBQUIUDAI-UHFFFAOYSA-N
XLogP5.05
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid
CID 53358262
2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358261
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-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
CID 53357792
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetamide
CID 118709707
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-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
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
2-[[4-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043580

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid (CID 53357915) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid is COc1ccc(-c2ccccc2C)cc1CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
The InChIKey is PIGGSJBQUIUDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-19-7-5-6-8-24(19)20-9-11-25(34-4)22(15-20)17-29(18-27(30)31)36(32,33)23-10-12-26-21(16-23)13-14-28(2,3)35-26/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,30,31).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid has a molecular weight of 509.62 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 53357915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).