3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid

C8H14N2O4S — CID 43354849

IUPAC3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
SMILESNC(=O)CSCCC(=O)NCCC(=O)O
InChIInChI=1S/C8H14N2O4S/c9-6(11)5-15-4-2-7(12)10-3-1-8(13)14/h1-5H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyMATDEXHZQHANJT-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.81
Rot. Bonds8

About 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid

3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid (PubChem CID 43354849) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
PubChem CID43354849
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
SMILESNC(=O)CSCCC(=O)NCCC(=O)O
InChIInChI=1S/C8H14N2O4S/c9-6(11)5-15-4-2-7(12)10-3-1-8(13)14/h1-5H2,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyMATDEXHZQHANJT-UHFFFAOYSA-N
XLogP-0.81
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid
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3-[(2-ethylsulfanylacetyl)amino]propanoic acid
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3-(3-hydroxypropanoylamino)propanoic acid
CID 117126681
2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
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3-(2-amino-2-oxoethyl)sulfanyl-N-(4-hydroxy-2-methylbutyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid (CID 43354849) is 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid is NC(=O)CSCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is MATDEXHZQHANJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c9-6(11)5-15-4-2-7(12)10-3-1-8(13)14/h1-5H2,(H2,9,11)(H,10,12)(H,13,14).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid?
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 234.28 g/mol, XLogP of -0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 43354849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).