(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid

C16H16N4O2S — CID 58678286

IUPAC(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
SMILESN[C@@H](Cc1cccc(CSc2nc3ccccc3[nH]2)n1)C(=O)O
InChIInChI=1S/C16H16N4O2S/c17-12(15(21)22)8-10-4-3-5-11(18-10)9-23-16-19-13-6-1-2-7-14(13)20-16/h1-7,12H,8-9,17H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyHLXDMNLOEBHNKN-LBPRGKRZSA-N
MW328.40 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid

(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid (PubChem CID 58678286) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
PubChem CID58678286
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
SMILESN[C@@H](Cc1cccc(CSc2nc3ccccc3[nH]2)n1)C(=O)O
InChIInChI=1S/C16H16N4O2S/c17-12(15(21)22)8-10-4-3-5-11(18-10)9-23-16-19-13-6-1-2-7-14(13)20-16/h1-7,12H,8-9,17H2,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyHLXDMNLOEBHNKN-LBPRGKRZSA-N
XLogP2.20
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
CID 11595992
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
S-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl] carbamothioate
CID 142063324
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
(2S)-2-amino-3-[6-[(6-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
CID 58678408
2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
CID 139812504
amino-(2-benzylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 142841934
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid (CID 58678286) is (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid is N[C@@H](Cc1cccc(CSc2nc3ccccc3[nH]2)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
The InChIKey is HLXDMNLOEBHNKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-12(15(21)22)8-10-4-3-5-11(18-10)9-23-16-19-13-6-1-2-7-14(13)20-16/h1-7,12H,8-9,17H2,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid has a molecular weight of 328.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 58678286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).