[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate

C8H15NO3S2 — CID 131977375

IUPAC[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate
SMILESCC(C)(COC=O)SSCCC(N)=O
InChIInChI=1S/C8H15NO3S2/c1-8(2,5-12-6-10)14-13-4-3-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyCTLOUHVBGKJLOU-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.19
Rot. Bonds8

About [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate

[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate (PubChem CID 131977375) has the molecular formula C8H15NO3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate.

Molecular Properties

Compound Name[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate
PubChem CID131977375
Molecular FormulaC8H15NO3S2
Molecular Weight237.35 g/mol
Exact Mass237.05
IUPAC Name[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate
SMILESCC(C)(COC=O)SSCCC(N)=O
InChIInChI=1S/C8H15NO3S2/c1-8(2,5-12-6-10)14-13-4-3-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyCTLOUHVBGKJLOU-UHFFFAOYSA-N
XLogP1.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butylsulfanylpropanamide
CID 21060365
(4-amino-4-oxobutyl) formate
CID 22928633
CID 145224351
CID 145224351
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
3-(methylaminodisulfanyl)propanamide
CID 138457429
3-(2-amino-2-methylpropyl)sulfanylpropanamide
CID 66229715
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
CID 90713784
ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
CID 10419963
4-amino-4-methyl-5-oxopentanamide
CID 20716475
(3-amino-3-oxopropyl) thiohypofluorite;ethane
CID 142920454
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
3-[[3-[(2E)-2-ethylidenehydrazinyl]-3-oxopropyl]disulfanyl]propanamide
CID 155582380

Frequently Asked Questions

What is the IUPAC name of [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate?
The IUPAC name of [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate (CID 131977375) is [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate.
What is the SMILES notation for [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate?
The canonical SMILES for [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate is CC(C)(COC=O)SSCCC(N)=O.
What is the InChIKey of [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate?
The InChIKey is CTLOUHVBGKJLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S2/c1-8(2,5-12-6-10)14-13-4-3-7(9)11/h6H,3-5H2,1-2H3,(H2,9,11).
What are the key properties of [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate?
[2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate has a molecular weight of 237.35 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-amino-3-oxopropyl)disulfanyl]-2-methylpropyl] formate is sourced from PubChem (CID 131977375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).