(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid

C17H18N2O3S — CID 163112955

IUPAC(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-11(23-10-16(17(21)22)19-12(2)20)5-6-13-7-8-15-14(13)4-3-9-18-15/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22)/b11-5+,13-6-/t16-/m0/s1
InChIKeyRDOAILCTQUQNDX-KUPVZEOPSA-N
MW330.41 g/mol
LogP2.72
Rot. Bonds6

About (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid (PubChem CID 163112955) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
PubChem CID163112955
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-11(23-10-16(17(21)22)19-12(2)20)5-6-13-7-8-15-14(13)4-3-9-18-15/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22)/b11-5+,13-6-/t16-/m0/s1
InChIKeyRDOAILCTQUQNDX-KUPVZEOPSA-N
XLogP2.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid (CID 163112955) is (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid is CC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid?
The InChIKey is RDOAILCTQUQNDX-KUPVZEOPSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(23-10-16(17(21)22)19-12(2)20)5-6-13-7-8-15-14(13)4-3-9-18-15/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22)/b11-5+,13-6-/t16-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 163112955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).