(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate

C13H16N2O3S — CID 25192392

IUPAC(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(N)=S
InChIInChI=1S/C13H16N2O3S/c1-9(16)15-11(13(17)18-8-12(14)19)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,19)(H,15,16)/t11-/m0/s1
InChIKeyAHHXASHONSBTDJ-NSHDSACASA-N
MW280.35 g/mol
LogP0.56
Rot. Bonds6

About (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate

(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate (PubChem CID 25192392) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
PubChem CID25192392
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(N)=S
InChIInChI=1S/C13H16N2O3S/c1-9(16)15-11(13(17)18-8-12(14)19)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,19)(H,15,16)/t11-/m0/s1
InChIKeyAHHXASHONSBTDJ-NSHDSACASA-N
XLogP0.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate?
The IUPAC name of (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate (CID 25192392) is (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(N)=S.
What is the InChIKey of (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate?
The InChIKey is AHHXASHONSBTDJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9(16)15-11(13(17)18-8-12(14)19)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,19)(H,15,16)/t11-/m0/s1.
What are the key properties of (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate?
(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate has a molecular weight of 280.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 25192392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).