(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid

C11H14N2O5S — CID 107775072

IUPAC(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1ccncc1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-8(14)13-10(11(15)16)7-19(17,18)6-9-2-4-12-5-3-9/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyVUBRVRFDYMNNOH-JTQLQIEISA-N
MW286.31 g/mol
LogP-0.41
Rot. Bonds6

About (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid

(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid (PubChem CID 107775072) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
PubChem CID107775072
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1ccncc1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-8(14)13-10(11(15)16)7-19(17,18)6-9-2-4-12-5-3-9/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyVUBRVRFDYMNNOH-JTQLQIEISA-N
XLogP-0.41
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768269
(2R)-2-acetamido-3-benzylsulfonyl-N-(cyanomethyl)propanamide
CID 87934381
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81410723
2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
CID 107768176
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid (CID 107775072) is (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid is CC(=O)N[C@@H](CS(=O)(=O)Cc1ccncc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid?
The InChIKey is VUBRVRFDYMNNOH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-8(14)13-10(11(15)16)7-19(17,18)6-9-2-4-12-5-3-9/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid?
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid has a molecular weight of 286.31 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 107775072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).