3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid

C11H18N2O6S2 — CID 130279737

IUPAC3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
SMILESCC(SSC(C)C(=O)NCC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C11H18N2O6S2/c1-6(10(18)12-4-3-8(14)15)20-21-7(2)11(19)13-5-9(16)17/h6-7H,3-5H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)
InChIKeyWBLYKHAZNFRDJN-UHFFFAOYSA-N
MW338.41 g/mol
LogP-0.06
Rot. Bonds10

About 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid

3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid (PubChem CID 130279737) has the molecular formula C11H18N2O6S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
PubChem CID130279737
Molecular FormulaC11H18N2O6S2
Molecular Weight338.41 g/mol
Exact Mass338.06
IUPAC Name3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
SMILESCC(SSC(C)C(=O)NCC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C11H18N2O6S2/c1-6(10(18)12-4-3-8(14)15)20-21-7(2)11(19)13-5-9(16)17/h6-7H,3-5H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)
InChIKeyWBLYKHAZNFRDJN-UHFFFAOYSA-N
XLogP-0.06
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid with MolForge

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Related Compounds

[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
3-[[(2R)-2-(carboxymethylamino)propanoyl]amino]propanoic acid
CID 88998079
2-(2-nitrososulfanylpropanoylamino)acetic acid
CID 100944735
bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
CID 174949925
2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid
CID 166142767
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129126868
2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
CID 91361696
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
3-(2-carboxyethylcarbamoyl)-4-methylpentanoic acid
CID 10353830
3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid
CID 123649575

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid (CID 130279737) is 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid is CC(SSC(C)C(=O)NCC(=O)O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid?
The InChIKey is WBLYKHAZNFRDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S2/c1-6(10(18)12-4-3-8(14)15)20-21-7(2)11(19)13-5-9(16)17/h6-7H,3-5H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17).
What are the key properties of 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid?
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid has a molecular weight of 338.41 g/mol, XLogP of -0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid is sourced from PubChem (CID 130279737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).