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

C27H28FNO5S — CID 53357530

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
SMILESCc1ccccc1-c1cc(F)cc(CN(CC(=O)O)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C27H28FNO5S/c1-18-6-4-5-7-24(18)21-12-19(13-22(28)14-21)16-29(17-26(30)31)35(32,33)23-8-9-25-20(15-23)10-11-27(2,3)34-25/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,30,31)
InChIKeyANBLEVMHTSTHFK-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.18
Rot. Bonds7

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

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid (PubChem CID 53357530) has the molecular formula C27H28FNO5S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
PubChem CID53357530
Molecular FormulaC27H28FNO5S
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
SMILESCc1ccccc1-c1cc(F)cc(CN(CC(=O)O)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C27H28FNO5S/c1-18-6-4-5-7-24(18)21-12-19(13-22(28)14-21)16-29(17-26(30)31)35(32,33)23-8-9-25-20(15-23)10-11-27(2,3)34-25/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,30,31)
InChIKeyANBLEVMHTSTHFK-UHFFFAOYSA-N
XLogP5.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid (CID 53357530) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid is Cc1ccccc1-c1cc(F)cc(CN(CC(=O)O)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
The InChIKey is ANBLEVMHTSTHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO5S/c1-18-6-4-5-7-24(18)21-12-19(13-22(28)14-21)16-29(17-26(30)31)35(32,33)23-8-9-25-20(15-23)10-11-27(2,3)34-25/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid has a molecular weight of 497.59 g/mol, XLogP of 5.18, 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-fluoro-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 53357530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).