(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid

C13H17N3O4S — CID 107775308

IUPAC(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1ccnc(C(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8(17)15-11(13(19)20)7-21-9-4-5-14-10(6-9)12(18)16(2)3/h4-6,11H,7H2,1-3H3,(H,15,17)(H,19,20)/t11-/m0/s1
InChIKeyAZPZGXYBDIEZIK-NSHDSACASA-N
MW311.36 g/mol
LogP0.46
Rot. Bonds6

About (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid

(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 107775308) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID107775308
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1ccnc(C(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8(17)15-11(13(19)20)7-21-9-4-5-14-10(6-9)12(18)16(2)3/h4-6,11H,7H2,1-3H3,(H,15,17)(H,19,20)/t11-/m0/s1
InChIKeyAZPZGXYBDIEZIK-NSHDSACASA-N
XLogP0.46
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid with MolForge

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Related Compounds

2-((Pyridin-2-yl)formamido)acetic acid
CID 11788622
N-[3-(methylsulfanyl)phenyl]pyridine-2-carboxamide
CID 2441036
N-[1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
CID 3950572
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 4307489
(2S)-2-[(pyridin-2-yl)formamido]propanoic acid
CID 29891218
3-Methyl-2-(pyridin-2-ylformamido)butanoic acid
CID 3098099
2-[4-Methyl-2-(pyridine-2-carbonylamino)pentyl]sulfanylacetic acid
CID 23316646
2-Amino-3-(pyridine-2-carbonylamino)propanoic acid
CID 44236347
2-[(5-Tert-butylsulfanylpyridine-2-carbonyl)amino]acetic acid
CID 70696313
Pyridine-2-carboxylic acid (2-diethylamino-ethyl)-amide
CID 5771453
N-[1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]thiophene-2-carboxamide
CID 45862932
N-methyl-N-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]thiophene-2-carboxamide
CID 45878304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 107775308) is (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1ccnc(C(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is AZPZGXYBDIEZIK-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(17)15-11(13(19)20)7-21-9-4-5-14-10(6-9)12(18)16(2)3/h4-6,11H,7H2,1-3H3,(H,15,17)(H,19,20)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.46, 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-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 107775308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).