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

C27H28FNO6S — CID 53357653

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid
SMILESCOc1cccc(-c2cc(F)cc(CN(CC(=O)O)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)c2)c1
InChIInChI=1S/C27H28FNO6S/c1-27(2)10-9-20-15-24(7-8-25(20)35-27)36(32,33)29(17-26(30)31)16-18-11-21(13-22(28)12-18)19-5-4-6-23(14-19)34-3/h4-8,11-15H,9-10,16-17H2,1-3H3,(H,30,31)
InChIKeyBCVAFBLHAMYYNS-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.88
Rot. Bonds8

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

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid (PubChem CID 53357653) has the molecular formula C27H28FNO6S and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid
PubChem CID53357653
Molecular FormulaC27H28FNO6S
Molecular Weight513.59 g/mol
Exact Mass513.16
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid
SMILESCOc1cccc(-c2cc(F)cc(CN(CC(=O)O)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)c2)c1
InChIInChI=1S/C27H28FNO6S/c1-27(2)10-9-20-15-24(7-8-25(20)35-27)36(32,33)29(17-26(30)31)16-18-11-21(13-22(28)12-18)19-5-4-6-23(14-19)34-3/h4-8,11-15H,9-10,16-17H2,1-3H3,(H,30,31)
InChIKeyBCVAFBLHAMYYNS-UHFFFAOYSA-N
XLogP4.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid (CID 53357653) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid is COc1cccc(-c2cc(F)cc(CN(CC(=O)O)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)c2)c1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid?
The InChIKey is BCVAFBLHAMYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO6S/c1-27(2)10-9-20-15-24(7-8-25(20)35-27)36(32,33)29(17-26(30)31)16-18-11-21(13-22(28)12-18)19-5-4-6-23(14-19)34-3/h4-8,11-15H,9-10,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid has a molecular weight of 513.59 g/mol, XLogP of 4.88, 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-[[3-fluoro-5-(3-methoxyphenyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 53357653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).