(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid

C13H18N2O5S — CID 107774788

IUPAC(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCOc1ccnc(CSC[C@H](NC(C)=O)C(=O)O)c1OC
InChIInChI=1S/C13H18N2O5S/c1-8(16)15-10(13(17)18)7-21-6-9-12(20-3)11(19-2)4-5-14-9/h4-5,10H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyCBHLXUNAXAGDMW-JTQLQIEISA-N
MW314.36 g/mol
LogP0.92
Rot. Bonds8

About (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 107774788) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID107774788
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCOc1ccnc(CSC[C@H](NC(C)=O)C(=O)O)c1OC
InChIInChI=1S/C13H18N2O5S/c1-8(16)15-10(13(17)18)7-21-6-9-12(20-3)11(19-2)4-5-14-9/h4-5,10H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyCBHLXUNAXAGDMW-JTQLQIEISA-N
XLogP0.92
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-(3,4-dimethoxy-2-pyridinyl)propanoic acid
CID 103173065
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774545
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
2-acetamido-3-[3-acetamido-2-hydroxy-3-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 23844023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid (CID 107774788) is (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid is COc1ccnc(CSC[C@H](NC(C)=O)C(=O)O)c1OC.
What is the InChIKey of (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is CBHLXUNAXAGDMW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(16)15-10(13(17)18)7-21-6-9-12(20-3)11(19-2)4-5-14-9/h4-5,10H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).