(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H39NO6S — CID 154585726

IUPAC(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc4c(c3)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1
InChIKeyLTSGKVBEKJSHBH-PMERELPUSA-N
MW565.73 g/mol
LogP6.89
Rot. Bonds7

About (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 154585726) has the molecular formula C32H39NO6S and a molecular weight of 565.73 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID154585726
Molecular FormulaC32H39NO6S
Molecular Weight565.73 g/mol
Exact Mass565.25
IUPAC Name(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc4c(c3)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1
InChIKeyLTSGKVBEKJSHBH-PMERELPUSA-N
XLogP6.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,4-Bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575487
2-Tert-butoxy-2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methylchroman-6-yl)phenyl]acetic acid
CID 86575523
2-[5-(Cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380279
2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380383
2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380385
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380417
2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380419
2-[2-(2,3-Dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380422
(2S)-2-tert-butoxy-2-[10-fluoro-2-(4-methoxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563141
(2S)-2-tert-butoxy-2-(2-chroman-6-yl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl)acetic acid
CID 118563144
(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-2-(5-methylchroman-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563150
(2S)-2-tert-butoxy-2-[8-methoxy-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 154585726) is (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc4c(c3)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LTSGKVBEKJSHBH-PMERELPUSA-N. The full InChI is InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 565.73 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 154585726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).