3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid

C17H18N2O3S — CID 53215548

IUPAC3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid
SMILESCC(Sc1ccccn1)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-12(23-15-9-5-6-10-18-15)17(22)19-14(11-16(20)21)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyAZTFGQOFJWFLSR-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.89
Rot. Bonds7

About 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid

3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid (PubChem CID 53215548) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid
PubChem CID53215548
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid
SMILESCC(Sc1ccccn1)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-12(23-15-9-5-6-10-18-15)17(22)19-14(11-16(20)21)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyAZTFGQOFJWFLSR-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylbutyl)-2-pyridin-2-ylsulfanylpropanamide
CID 46810322
(2R)-N-[(1S)-2-methyl-1-pyridin-2-ylpropyl]-2-pyridin-2-ylsulfanylpropanamide
CID 97079268
(2R)-N-(2-oxopropyl)-2-pyridin-2-ylsulfanylpropanamide
CID 97251469
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
N-[(1-hydroxycyclopentyl)methyl]-2-pyridin-2-ylsulfanylpropanamide
CID 111977244
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
N-(2,6-dimethylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 51234191
(2R)-N-(2-phenylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 40550522
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 45352159
N-[(1R)-1-phenylethyl]-2-pyridin-2-ylsulfanylacetamide
CID 684786

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid (CID 53215548) is 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid is CC(Sc1ccccn1)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid?
The InChIKey is AZTFGQOFJWFLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(23-15-9-5-6-10-18-15)17(22)19-14(11-16(20)21)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid?
3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(2-pyridin-2-ylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 53215548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).