methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate

C10H11NO3S2 — CID 22215743

IUPACmethyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate
SMILESCOC(=O)SSC(C(N)=O)c1ccccc1
InChIInChI=1S/C10H11NO3S2/c1-14-10(13)16-15-8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,11,12)
InChIKeyFAWCUWOQBVBEDR-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.36
Rot. Bonds4

About methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate

methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate (PubChem CID 22215743) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate.

Molecular Properties

Compound Namemethyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate
PubChem CID22215743
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Namemethyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate
SMILESCOC(=O)SSC(C(N)=O)c1ccccc1
InChIInChI=1S/C10H11NO3S2/c1-14-10(13)16-15-8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,11,12)
InChIKeyFAWCUWOQBVBEDR-UHFFFAOYSA-N
XLogP2.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 91499304
1-benzhydryl-3-(2-methoxyethyl)urea
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2-phenyl-2-pyrimidin-2-ylsulfanylacetamide
CID 18136130
2-(2,5-dimethylphenyl)sulfanyl-2-phenylacetamide
CID 18138315
methyl 2-(2,2-diphenylethylcarbamoylamino)propanoate
CID 3493714
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
methyl phenylsulfanylformate
CID 10241190
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006

Frequently Asked Questions

What is the IUPAC name of methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate?
The IUPAC name of methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate (CID 22215743) is methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate.
What is the SMILES notation for methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate?
The canonical SMILES for methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate is COC(=O)SSC(C(N)=O)c1ccccc1.
What is the InChIKey of methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate?
The InChIKey is FAWCUWOQBVBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-14-10(13)16-15-8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,11,12).
What are the key properties of methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate?
methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate has a molecular weight of 257.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate is sourced from PubChem (CID 22215743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).