2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid

C8H16N2O4S2 — CID 11173218

IUPAC2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
SMILESCCOC(=O)C(N)CSSCC(N)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c1-2-14-8(13)6(10)4-16-15-3-5(9)7(11)12/h5-6H,2-4,9-10H2,1H3,(H,11,12)
InChIKeyKAIKQIDEYPTJRX-UHFFFAOYSA-N
MW268.36 g/mol
LogP-0.33
Rot. Bonds8

About 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid

2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid (PubChem CID 11173218) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
PubChem CID11173218
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Name2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
SMILESCCOC(=O)C(N)CSSCC(N)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c1-2-14-8(13)6(10)4-16-15-3-5(9)7(11)12/h5-6H,2-4,9-10H2,1H3,(H,11,12)
InChIKeyKAIKQIDEYPTJRX-UHFFFAOYSA-N
XLogP-0.33
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(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
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
CID 166520094
(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 88520758
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid (CID 11173218) is 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid is CCOC(=O)C(N)CSSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
The InChIKey is KAIKQIDEYPTJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c1-2-14-8(13)6(10)4-16-15-3-5(9)7(11)12/h5-6H,2-4,9-10H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid has a molecular weight of 268.36 g/mol, XLogP of -0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid is sourced from PubChem (CID 11173218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).