2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid

C21H29NO5S — CID 154180673

IUPAC2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CC(=O)O)Cc1ccccc1)C1OCCC21
InChIInChI=1S/C21H29NO5S/c1-20(2)17-8-10-21(20,19-16(17)9-11-27-19)14-28(25,26)22(13-18(23)24)12-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3,(H,23,24)
InChIKeyBSYQEUGSVFZZQW-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.74
Rot. Bonds7

About 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid

2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid (PubChem CID 154180673) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid
PubChem CID154180673
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CC(=O)O)Cc1ccccc1)C1OCCC21
InChIInChI=1S/C21H29NO5S/c1-20(2)17-8-10-21(20,19-16(17)9-11-27-19)14-28(25,26)22(13-18(23)24)12-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3,(H,23,24)
InChIKeyBSYQEUGSVFZZQW-UHFFFAOYSA-N
XLogP2.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid with MolForge

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Related Compounds

N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
CID 18654637
[(1S,2R,4R)-1-(dibenzylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxoacetate
CID 102305019

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid (CID 154180673) is 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid is CC1(C)C2CCC1(CS(=O)(=O)N(CC(=O)O)Cc1ccccc1)C1OCCC21.
What is the InChIKey of 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid?
The InChIKey is BSYQEUGSVFZZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-20(2)17-8-10-21(20,19-16(17)9-11-27-19)14-28(25,26)22(13-18(23)24)12-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid?
2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid has a molecular weight of 407.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl)methylsulfonyl]amino]acetic acid is sourced from PubChem (CID 154180673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).