4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid

C7H12N2O5S2 — CID 59197785

IUPAC4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NNC(=O)OCCSS
InChIInChI=1S/C7H12N2O5S2/c10-5(1-2-6(11)12)8-9-7(13)14-3-4-16-15/h15H,1-4H2,(H,8,10)(H,9,13)(H,11,12)
InChIKeyCOBJJZNPRLTHLU-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.19
Rot. Bonds6

About 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid

4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 59197785) has the molecular formula C7H12N2O5S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid
PubChem CID59197785
Molecular FormulaC7H12N2O5S2
Molecular Weight268.32 g/mol
Exact Mass268.02
IUPAC Name4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NNC(=O)OCCSS
InChIInChI=1S/C7H12N2O5S2/c10-5(1-2-6(11)12)8-9-7(13)14-3-4-16-15/h15H,1-4H2,(H,8,10)(H,9,13)(H,11,12)
InChIKeyCOBJJZNPRLTHLU-UHFFFAOYSA-N
XLogP0.19
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate
CID 102048160
4-(methoxyamino)-4-oxobutanoic acid
CID 64974135
bis(butanedioic acid);hydroxylamine
CID 174855273
3-[2-(2-azidoethylcarbamoyloxy)ethylsulfanyl]propanoic acid
CID 155175161
4-(acetyloxyamino)-4-oxobutanoic acid
CID 139972378
(2S)-2-amino-5-[2-[(2S)-2-amino-2-carboxyethoxy]carbonylhydrazinyl]-5-oxopentanoic acid
CID 57264737
CID 173009716
CID 173009716
bis(butanedioic acid);ethane-1,2-diamine;zinc
CID 173009719
azane;bis(butanedioic acid);ethane-1,2-diamine
CID 173216605
4-(carbamoylperoxyamino)-4-oxobutanoic acid
CID 19094886
[(4-amino-4-oxobutanoyl)amino]carbamic acid
CID 57117108
4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid
CID 20648247

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid (CID 59197785) is 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid is O=C(O)CCC(=O)NNC(=O)OCCSS.
What is the InChIKey of 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is COBJJZNPRLTHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S2/c10-5(1-2-6(11)12)8-9-7(13)14-3-4-16-15/h15H,1-4H2,(H,8,10)(H,9,13)(H,11,12).
What are the key properties of 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid?
4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 59197785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).