2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid

C10H15NO7S — CID 129126868

IUPAC2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
SMILESCCC(=O)OCOC(=O)SC(C)C(=O)NCC(=O)O
InChIInChI=1S/C10H15NO7S/c1-3-8(14)17-5-18-10(16)19-6(2)9(15)11-4-7(12)13/h6H,3-5H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyCGAFIURNWJVPFE-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.36
Rot. Bonds7

About 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid

2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid (PubChem CID 129126868) has the molecular formula C10H15NO7S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
PubChem CID129126868
Molecular FormulaC10H15NO7S
Molecular Weight293.30 g/mol
Exact Mass293.06
IUPAC Name2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
SMILESCCC(=O)OCOC(=O)SC(C)C(=O)NCC(=O)O
InChIInChI=1S/C10H15NO7S/c1-3-8(14)17-5-18-10(16)19-6(2)9(15)11-4-7(12)13/h6H,3-5H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyCGAFIURNWJVPFE-UHFFFAOYSA-N
XLogP0.36
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129096946
phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
CID 129126874
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid
CID 166142767
2-(2-nitrososulfanylpropanoylamino)acetic acid
CID 100944735
2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid
CID 88536107
2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
CID 91361696
2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid
CID 166142768
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 95565993
2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid
CID 123660918

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid (CID 129126868) is 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid is CCC(=O)OCOC(=O)SC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
The InChIKey is CGAFIURNWJVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7S/c1-3-8(14)17-5-18-10(16)19-6(2)9(15)11-4-7(12)13/h6H,3-5H2,1-2H3,(H,11,15)(H,12,13).
What are the key properties of 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid?
2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid has a molecular weight of 293.30 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 129126868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).