(2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C14H20N2O5S — CID 45272661

IUPAC(2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-8-5-9(2)13(10(3)6-8)22(20,21)16-12(14(18)19)7-15-11(4)17/h5-6,12,16H,7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyHQNSTJQXDGMCSA-GFCCVEGCSA-N
MW328.39 g/mol
LogP0.48
Rot. Bonds6

About (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 45272661) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID45272661
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-8-5-9(2)13(10(3)6-8)22(20,21)16-12(14(18)19)7-15-11(4)17/h5-6,12,16H,7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyHQNSTJQXDGMCSA-GFCCVEGCSA-N
XLogP0.48
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 45272661) is (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is HQNSTJQXDGMCSA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-8-5-9(2)13(10(3)6-8)22(20,21)16-12(14(18)19)7-15-11(4)17/h5-6,12,16H,7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetamido-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45272661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).