2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid

C11H14N2O3S — CID 112650449

IUPAC2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCc1cccnc1CSCC(NC=O)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-8-3-2-4-12-9(8)5-17-6-10(11(15)16)13-7-14/h2-4,7,10H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyNPAIYJZJYNCFHR-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.82
Rot. Bonds7

About 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid

2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 112650449) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID112650449
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCc1cccnc1CSCC(NC=O)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-8-3-2-4-12-9(8)5-17-6-10(11(15)16)13-7-14/h2-4,7,10H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyNPAIYJZJYNCFHR-UHFFFAOYSA-N
XLogP0.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
CID 106994686
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
2-hydroxy-2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]propanoic acid
CID 104644480
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651149
2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 114528072
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 107147066
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
S-[(3-methyl-2-pyridinyl)methyl] propanethioate
CID 14109335
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
2-methyl-3-[(3-methyl-2-pyridinyl)methylcarbamoylamino]propanoic acid
CID 55205966

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid (CID 112650449) is 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid is Cc1cccnc1CSCC(NC=O)C(=O)O.
What is the InChIKey of 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is NPAIYJZJYNCFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8-3-2-4-12-9(8)5-17-6-10(11(15)16)13-7-14/h2-4,7,10H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 112650449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).