3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid

C22H27NO7S — CID 91549519

IUPAC3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N(COS(=O)(=O)c1ccccc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)30-21(26)23(16-29-31(27,28)19-10-5-4-6-11-19)15-18-9-7-8-17(14-18)12-13-20(24)25/h4-11,14H,12-13,15-16H2,1-3H3,(H,24,25)
InChIKeyGGIVDJFPWUFEHE-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.80
Rot. Bonds9

About 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid

3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid (PubChem CID 91549519) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
PubChem CID91549519
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N(COS(=O)(=O)c1ccccc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H27NO7S/c1-22(2,3)30-21(26)23(16-29-31(27,28)19-10-5-4-6-11-19)15-18-9-7-8-17(14-18)12-13-20(24)25/h4-11,14H,12-13,15-16H2,1-3H3,(H,24,25)
InChIKeyGGIVDJFPWUFEHE-UHFFFAOYSA-N
XLogP3.80
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
CID 90979786
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
CID 90876890
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376114
3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 59509204
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid (CID 91549519) is 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid is CC(C)(C)OC(=O)N(COS(=O)(=O)c1ccccc1)Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is GGIVDJFPWUFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-22(2,3)30-21(26)23(16-29-31(27,28)19-10-5-4-6-11-19)15-18-9-7-8-17(14-18)12-13-20(24)25/h4-11,14H,12-13,15-16H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?
3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 449.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 91549519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).