2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid

C8H16N2O3S2 — CID 71317997

IUPAC2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
SMILESCCSSCC(NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C8H16N2O3S2/c1-3-14-15-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyITEPPLXYPONNJR-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.30
Rot. Bonds7

About 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid

2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid (PubChem CID 71317997) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
PubChem CID71317997
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
SMILESCCSSCC(NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C8H16N2O3S2/c1-3-14-15-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyITEPPLXYPONNJR-UHFFFAOYSA-N
XLogP0.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(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
(2R)-3-(ethyldisulfanyl)-2-(oxaloamino)propanoic acid
CID 70685849
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 23424270
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
2-[[(2R)-2-aminopropanoyl]amino]-4-hydroxybutanoic acid
CID 78973168
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid?
The IUPAC name of 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid (CID 71317997) is 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid?
The canonical SMILES for 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid is CCSSCC(NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid?
The InChIKey is ITEPPLXYPONNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-3-14-15-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid?
2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid has a molecular weight of 252.36 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid is sourced from PubChem (CID 71317997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).