(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen

C28H33NO8S — CID 162009427

IUPAC(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H27NO8S.3H2/c1-17-2-3-18(13-26(31)28(10-11-28)20-6-9-24-25(14-20)37-16-36-24)12-22(17)19-4-7-21(8-5-19)38(34,35)29-23(15-30)27(32)33;;;/h2-9,12,14,23,29-30H,10-11,13,15-16H2,1H3,(H,32,33);3*1H/t23-;;;/m1.../s1
InChIKeyYTGRVWJVYICFGL-SDNLDKQXSA-N
MW543.64 g/mol
LogP3.70
Rot. Bonds10

About (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen

(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen (PubChem CID 162009427) has the molecular formula C28H33NO8S and a molecular weight of 543.64 g/mol. Its IUPAC name is (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen
PubChem CID162009427
Molecular FormulaC28H33NO8S
Molecular Weight543.64 g/mol
Exact Mass543.19
IUPAC Name(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H27NO8S.3H2/c1-17-2-3-18(13-26(31)28(10-11-28)20-6-9-24-25(14-20)37-16-36-24)12-22(17)19-4-7-21(8-5-19)38(34,35)29-23(15-30)27(32)33;;;/h2-9,12,14,23,29-30H,10-11,13,15-16H2,1H3,(H,32,33);3*1H/t23-;;;/m1.../s1
InChIKeyYTGRVWJVYICFGL-SDNLDKQXSA-N
XLogP3.70
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 159324949
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
CID 123771744
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen
CID 161177481
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
CID 160924012
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162127444
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen
CID 161039614
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206259
(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid
CID 59206291
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen
CID 160681157
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-propan-2-ylbenzamide
CID 123363513

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen?
The IUPAC name of (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen (CID 162009427) is (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen.
What is the SMILES notation for (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen?
The canonical SMILES for (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen?
The InChIKey is YTGRVWJVYICFGL-SDNLDKQXSA-N. The full InChI is InChI=1S/C28H27NO8S.3H2/c1-17-2-3-18(13-26(31)28(10-11-28)20-6-9-24-25(14-20)37-16-36-24)12-22(17)19-4-7-21(8-5-19)38(34,35)29-23(15-30)27(32)33;;;/h2-9,12,14,23,29-30H,10-11,13,15-16H2,1H3,(H,32,33);3*1H/t23-;;;/m1.../s1.
What are the key properties of (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen?
(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen has a molecular weight of 543.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen is sourced from PubChem (CID 162009427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).