(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid

C7H11NO5S2 — CID 70685849

IUPAC(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid
SMILESCCSSC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO5S2/c1-2-14-15-3-4(6(10)11)8-5(9)7(12)13/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyGGWWWKKGRALCJZ-BYPYZUCNSA-N
MW253.30 g/mol
LogP0.04
Rot. Bonds6

About (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid

(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid (PubChem CID 70685849) has the molecular formula C7H11NO5S2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid
PubChem CID70685849
Molecular FormulaC7H11NO5S2
Molecular Weight253.30 g/mol
Exact Mass253.01
IUPAC Name(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid
SMILESCCSSC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO5S2/c1-2-14-15-3-4(6(10)11)8-5(9)7(12)13/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyGGWWWKKGRALCJZ-BYPYZUCNSA-N
XLogP0.04
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
CID 71317997
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-3-[(4-hydroxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
CID 70689997
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 88519448
3-ethylsulfanyl-2-(propanoylamino)propanoic acid
CID 87754591
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71312107
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid (CID 70685849) is (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid is CCSSC[C@H](NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid?
The InChIKey is GGWWWKKGRALCJZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11NO5S2/c1-2-14-15-3-4(6(10)11)8-5(9)7(12)13/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid?
(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 70685849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).