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

C26H27NO6S — CID 118709692

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H27NO6S/c1-26(2)14-13-20-16-23(11-12-24(20)33-26)34(30,31)27(18-25(28)29)17-19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,29)
InChIKeyFVEHYQSBYVXTOO-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.86
Rot. Bonds8

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

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid (PubChem CID 118709692) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
PubChem CID118709692
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C26H27NO6S/c1-26(2)14-13-20-16-23(11-12-24(20)33-26)34(30,31)27(18-25(28)29)17-19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,29)
InChIKeyFVEHYQSBYVXTOO-UHFFFAOYSA-N
XLogP4.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.86
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-phenoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid (CID 118709692) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid?
The InChIKey is FVEHYQSBYVXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-26(2)14-13-20-16-23(11-12-24(20)33-26)34(30,31)27(18-25(28)29)17-19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/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-phenoxyphenyl)methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 4.86, 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-phenoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 118709692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).