2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid

C8H15NO4S2 — CID 155204969

IUPAC2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid
SMILESCCC(COC=O)SSCC(N)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-2-6(3-13-5-10)15-14-4-7(9)8(11)12/h5-7H,2-4,9H2,1H3,(H,11,12)
InChIKeyQHTGMASUGKYLOJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP0.73
Rot. Bonds9

About 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid

2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid (PubChem CID 155204969) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid
PubChem CID155204969
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid
SMILESCCC(COC=O)SSCC(N)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-2-6(3-13-5-10)15-14-4-7(9)8(11)12/h5-7H,2-4,9H2,1H3,(H,11,12)
InChIKeyQHTGMASUGKYLOJ-UHFFFAOYSA-N
XLogP0.73
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid
CID 175487973
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-2-amino-2-deuterio-3-formyloxypropanoic acid
CID 176760307
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
(2S)-2-amino-6-formyloxyhexanoic acid
CID 164706267

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid (CID 155204969) is 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid is CCC(COC=O)SSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid?
The InChIKey is QHTGMASUGKYLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S2/c1-2-6(3-13-5-10)15-14-4-7(9)8(11)12/h5-7H,2-4,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid?
2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-formyloxybutan-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 155204969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).