(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid

C8H14N2O5S2 — CID 166520094

IUPAC(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
SMILESCC(=O)OC(=O)[C@@H](N)CSSC[C@H](N)C(=O)O
InChIInChI=1S/C8H14N2O5S2/c1-4(11)15-8(14)6(10)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9-10H2,1H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyCJAAXLDOEPCBOL-WDSKDSINSA-N
MW282.34 g/mol
LogP-0.80
Rot. Bonds7

About (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid

(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid (PubChem CID 166520094) has the molecular formula C8H14N2O5S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
PubChem CID166520094
Molecular FormulaC8H14N2O5S2
Molecular Weight282.34 g/mol
Exact Mass282.03
IUPAC Name(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
SMILESCC(=O)OC(=O)[C@@H](N)CSSC[C@H](N)C(=O)O
InChIInChI=1S/C8H14N2O5S2/c1-4(11)15-8(14)6(10)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9-10H2,1H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyCJAAXLDOEPCBOL-WDSKDSINSA-N
XLogP-0.80
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
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
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 171574308
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid?
The IUPAC name of (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid (CID 166520094) is (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid is CC(=O)OC(=O)[C@@H](N)CSSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid?
The InChIKey is CJAAXLDOEPCBOL-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O5S2/c1-4(11)15-8(14)6(10)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9-10H2,1H3,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid?
(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid has a molecular weight of 282.34 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid is sourced from PubChem (CID 166520094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).