2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid

C8H16N2O3S — CID 3429018

IUPAC2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCN)C(=O)O
InChIInChI=1S/C8H16N2O3S/c1-14-5-3-6(8(12)13)10-7(11)2-4-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyJQGNRGAVNWMYLS-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.34
Rot. Bonds7

About 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid

2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 3429018) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid
PubChem CID3429018
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCN)C(=O)O
InChIInChI=1S/C8H16N2O3S/c1-14-5-3-6(8(12)13)10-7(11)2-4-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyJQGNRGAVNWMYLS-UHFFFAOYSA-N
XLogP-0.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid (CID 3429018) is 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCN)C(=O)O.
What is the InChIKey of 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is JQGNRGAVNWMYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-14-5-3-6(8(12)13)10-7(11)2-4-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid?
2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 220.29 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).