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

C13H16N2O3S — CID 102030710

IUPAC(2-amino-2-sulfanylideneethyl) (2R)-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-/m1/s1
InChIKeyAHHXASHONSBTDJ-LLVKDONJSA-N
MW280.35 g/mol
LogP0.56
Rot. Bonds6

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

(2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate (PubChem CID 102030710) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate
PubChem CID102030710
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(2-amino-2-sulfanylideneethyl) (2R)-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-/m1/s1
InChIKeyAHHXASHONSBTDJ-LLVKDONJSA-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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Related Compounds

(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
CID 25192392
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
[2-(4-fluorophenyl)-2-oxoethyl] 2-acetamido-3-phenylpropanoate
CID 2913195
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate?
The IUPAC name of (2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate (CID 102030710) is (2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for (2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for (2-amino-2-sulfanylideneethyl) (2R)-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) (2R)-2-acetamido-3-phenylpropanoate?
The InChIKey is AHHXASHONSBTDJ-LLVKDONJSA-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-/m1/s1.
What are the key properties of (2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate?
(2-amino-2-sulfanylideneethyl) (2R)-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) (2R)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 102030710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).