2-(2-aminopropylamino)-3-sulfanylpropanoic acid

C6H14N2O2S — CID 23341045

IUPAC2-(2-aminopropylamino)-3-sulfanylpropanoic acid
SMILESCC(N)CNC(CS)C(=O)O
InChIInChI=1S/C6H14N2O2S/c1-4(7)2-8-5(3-11)6(9)10/h4-5,8,11H,2-3,7H2,1H3,(H,9,10)
InChIKeyDZUAGYSQGFUKNW-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.69
Rot. Bonds5

About 2-(2-aminopropylamino)-3-sulfanylpropanoic acid

2-(2-aminopropylamino)-3-sulfanylpropanoic acid (PubChem CID 23341045) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-(2-aminopropylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-aminopropylamino)-3-sulfanylpropanoic acid
PubChem CID23341045
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name2-(2-aminopropylamino)-3-sulfanylpropanoic acid
SMILESCC(N)CNC(CS)C(=O)O
InChIInChI=1S/C6H14N2O2S/c1-4(7)2-8-5(3-11)6(9)10/h4-5,8,11H,2-3,7H2,1H3,(H,9,10)
InChIKeyDZUAGYSQGFUKNW-UHFFFAOYSA-N
XLogP-0.69
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-aminopropylamino)-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2R)-2-[(2-amino-3-oxo-4-sulfanylbutyl)amino]-3-sulfanylpropanoic acid;2,3-bis(sulfanyl)butanedioic acid
CID 161255166
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18248310
(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid
CID 139673452
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458879
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22706498
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 25195595

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(2-aminopropylamino)-3-sulfanylpropanoic acid (CID 23341045) is 2-(2-aminopropylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-aminopropylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(2-aminopropylamino)-3-sulfanylpropanoic acid is CC(N)CNC(CS)C(=O)O.
What is the InChIKey of 2-(2-aminopropylamino)-3-sulfanylpropanoic acid?
The InChIKey is DZUAGYSQGFUKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-4(7)2-8-5(3-11)6(9)10/h4-5,8,11H,2-3,7H2,1H3,(H,9,10).
What are the key properties of 2-(2-aminopropylamino)-3-sulfanylpropanoic acid?
2-(2-aminopropylamino)-3-sulfanylpropanoic acid has a molecular weight of 178.26 g/mol, XLogP of -0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 23341045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).