(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid

C13H16N2O3S — CID 114000104

IUPAC(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSc1ccc2c(n1)CCC2)C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-8(16)14-11(13(17)18)7-19-12-6-5-9-3-2-4-10(9)15-12/h5-6,11H,2-4,7H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyYCGDYJJVDUZMHN-NSHDSACASA-N
MW280.35 g/mol
LogP1.25
Rot. Bonds5

About (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid (PubChem CID 114000104) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid
PubChem CID114000104
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSc1ccc2c(n1)CCC2)C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-8(16)14-11(13(17)18)7-19-12-6-5-9-3-2-4-10(9)15-12/h5-6,11H,2-4,7H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyYCGDYJJVDUZMHN-NSHDSACASA-N
XLogP1.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid with MolForge

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Related Compounds

2-[[2-(3-Cyano-4,6-diphenylpyridin-2-yl)sulfanylacetyl]amino]acetic acid
CID 1973452
Iminimycin B
CID 139585262
(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
CID 163112955
(2S)-2-acetamido-3-[(Z,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
CID 163112956
(2R)-2-acetamido-3-[(E,4E)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
CID 163187802
2-[[2-(3-Cyano-4,6-dimethylpyridin-2-yl)sulfanylacetyl]amino]acetic acid
CID 702526
2-Acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 107768468
(2R)-2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 107775283
({[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl}amino)acetic acid
CID 9497199
CID 20595718
CID 20595718
2-[[6-Methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid
CID 54108365
(2R)-2-acetamido-3-(2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 943709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid (CID 114000104) is (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSc1ccc2c(n1)CCC2)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid?
The InChIKey is YCGDYJJVDUZMHN-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(16)14-11(13(17)18)7-19-12-6-5-9-3-2-4-10(9)15-12/h5-6,11H,2-4,7H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 114000104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).