2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid

C16H23NO8S2 — CID 123276948

IUPAC2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid
SMILESCC(CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C16H23NO8S2/c1-11(14(18)19)10-17(15(20)25-16(2,3)4)27(23,24)13-8-6-7-12(9-13)26(5,21)22/h6-9,11H,10H2,1-5H3,(H,18,19)
InChIKeyGEVBPXYUYBZAOF-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.74
Rot. Bonds6

About 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid

2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid (PubChem CID 123276948) has the molecular formula C16H23NO8S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid
PubChem CID123276948
Molecular FormulaC16H23NO8S2
Molecular Weight421.49 g/mol
Exact Mass421.09
IUPAC Name2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid
SMILESCC(CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C16H23NO8S2/c1-11(14(18)19)10-17(15(20)25-16(2,3)4)27(23,24)13-8-6-7-12(9-13)26(5,21)22/h6-9,11H,10H2,1-5H3,(H,18,19)
InChIKeyGEVBPXYUYBZAOF-UHFFFAOYSA-N
XLogP1.74
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid (CID 123276948) is 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid is CC(CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GEVBPXYUYBZAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO8S2/c1-11(14(18)19)10-17(15(20)25-16(2,3)4)27(23,24)13-8-6-7-12(9-13)26(5,21)22/h6-9,11H,10H2,1-5H3,(H,18,19).
What are the key properties of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid?
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid has a molecular weight of 421.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 123276948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).