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

C9H16N2O4S — CID 43360932

IUPAC3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCSCC(N)=O
InChIInChI=1S/C9H16N2O4S/c1-6(4-9(14)15)11-8(13)2-3-16-5-7(10)12/h6H,2-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyBHESADYTSPPZGY-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.43
Rot. Bonds8

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

3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid (PubChem CID 43360932) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid
PubChem CID43360932
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCSCC(N)=O
InChIInChI=1S/C9H16N2O4S/c1-6(4-9(14)15)11-8(13)2-3-16-5-7(10)12/h6H,2-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyBHESADYTSPPZGY-UHFFFAOYSA-N
XLogP-0.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.43
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

3-(2-amino-2-oxoethyl)sulfanyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418562
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 43356489
3-(2-amino-2-oxoethyl)sulfanyl-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782450
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
CID 43354849
3-(2-amino-2-oxoethyl)sulfanyl-N-hydroxypropanamide
CID 22287106
3-(3-aminobutanoylamino)butanoic acid
CID 61160048
3-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61160431
3-(pent-4-enoylamino)butanoic acid
CID 62683470
3-(heptanoylamino)butanoic acid
CID 43360958
3-(2-amino-2-oxoethyl)sulfanyl-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107561
3-(3-cyclobutylpropanoylamino)butanoic acid
CID 119347962

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid (CID 43360932) is 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCSCC(N)=O.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid?
The InChIKey is BHESADYTSPPZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-6(4-9(14)15)11-8(13)2-3-16-5-7(10)12/h6H,2-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid?
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.43, 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]butanoic acid is sourced from PubChem (CID 43360932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).