pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate

C14H14N2O2S — CID 67941312

IUPACpyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OSc1ccccn1
InChIInChI=1S/C14H14N2O2S/c15-12(10-11-6-2-1-3-7-11)14(17)18-19-13-8-4-5-9-16-13/h1-9,12H,10,15H2/t12-/m0/s1
InChIKeyBBRKGKBTIQLTFC-LBPRGKRZSA-N
MW274.35 g/mol
LogP2.20
Rot. Bonds5

About pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate

pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 67941312) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namepyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate
PubChem CID67941312
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namepyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OSc1ccccn1
InChIInChI=1S/C14H14N2O2S/c15-12(10-11-6-2-1-3-7-11)14(17)18-19-13-8-4-5-9-16-13/h1-9,12H,10,15H2/t12-/m0/s1
InChIKeyBBRKGKBTIQLTFC-LBPRGKRZSA-N
XLogP2.20
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 175525029
CID 175525029
[[(2S)-2-amino-3-phenylpropanoyl]oxy-dimethylstannyl] (2S)-2-amino-3-phenylpropanoate
CID 124629701
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate (CID 67941312) is pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OSc1ccccn1.
What is the InChIKey of pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is BBRKGKBTIQLTFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-12(10-11-6-2-1-3-7-11)14(17)18-19-13-8-4-5-9-16-13/h1-9,12H,10,15H2/t12-/m0/s1.
What are the key properties of pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate?
pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 274.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylsulfanyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 67941312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).