phenyl 2-amino-3-sulfanylpropanoate

C9H11NO2S — CID 19387766

IUPACphenyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)Oc1ccccc1
InChIInChI=1S/C9H11NO2S/c10-8(6-13)9(11)12-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2
InChIKeyZGSDLHLYFUYPSO-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.85
Rot. Bonds3

About phenyl 2-amino-3-sulfanylpropanoate

phenyl 2-amino-3-sulfanylpropanoate (PubChem CID 19387766) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is phenyl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Namephenyl 2-amino-3-sulfanylpropanoate
PubChem CID19387766
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namephenyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)Oc1ccccc1
InChIInChI=1S/C9H11NO2S/c10-8(6-13)9(11)12-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2
InChIKeyZGSDLHLYFUYPSO-UHFFFAOYSA-N
XLogP0.85
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
CID 159429647
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl] 2-amino-3-sulfanylpropanoate
CID 164589338
phenyl 2,3-dichloropropanoate
CID 15055281
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-bromo-2-chloroacetate
CID 174609883
phenyl (2S,3R)-2-amino-3-hydroxy-4-phenylbutanoate
CID 174516646
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
CID 129143949
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129

Frequently Asked Questions

What is the IUPAC name of phenyl 2-amino-3-sulfanylpropanoate?
The IUPAC name of phenyl 2-amino-3-sulfanylpropanoate (CID 19387766) is phenyl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for phenyl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for phenyl 2-amino-3-sulfanylpropanoate is NC(CS)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-amino-3-sulfanylpropanoate?
The InChIKey is ZGSDLHLYFUYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-8(6-13)9(11)12-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2.
What are the key properties of phenyl 2-amino-3-sulfanylpropanoate?
phenyl 2-amino-3-sulfanylpropanoate has a molecular weight of 197.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 19387766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).