methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate

C13H16N2O4S2 — CID 132564669

IUPACmethyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
SMILESCOC(=O)[C@@H](CSSCC(N)=O)NC(=O)c1ccccc1
InChIInChI=1S/C13H16N2O4S2/c1-19-13(18)10(7-20-21-8-11(14)16)15-12(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,16)(H,15,17)/t10-/m1/s1
InChIKeySSZDPNODKNBCIX-SNVBAGLBSA-N
MW328.42 g/mol
LogP0.82
Rot. Bonds8

About methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate

methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate (PubChem CID 132564669) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
PubChem CID132564669
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Namemethyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
SMILESCOC(=O)[C@@H](CSSCC(N)=O)NC(=O)c1ccccc1
InChIInChI=1S/C13H16N2O4S2/c1-19-13(18)10(7-20-21-8-11(14)16)15-12(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,16)(H,15,17)/t10-/m1/s1
InChIKeySSZDPNODKNBCIX-SNVBAGLBSA-N
XLogP0.82
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S)-2-benzamidopropanoate
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CID 102523689
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
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N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate?
The IUPAC name of methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate (CID 132564669) is methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate.
What is the SMILES notation for methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate?
The canonical SMILES for methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate is COC(=O)[C@@H](CSSCC(N)=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate?
The InChIKey is SSZDPNODKNBCIX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-19-13(18)10(7-20-21-8-11(14)16)15-12(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,16)(H,15,17)/t10-/m1/s1.
What are the key properties of methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate?
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate has a molecular weight of 328.42 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate is sourced from PubChem (CID 132564669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).