2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid

C9H17N3O4S — CID 87411816

IUPAC2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(N)C(=O)N(C(=O)C(C)N)C(CS)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-4(10)7(13)12(8(14)5(2)11)6(3-17)9(15)16/h4-6,17H,3,10-11H2,1-2H3,(H,15,16)
InChIKeyJWALSJLQNJGJRY-UHFFFAOYSA-N
MW263.32 g/mol
LogP-1.58
Rot. Bonds5

About 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid

2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87411816) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID87411816
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(N)C(=O)N(C(=O)C(C)N)C(CS)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-4(10)7(13)12(8(14)5(2)11)6(3-17)9(15)16/h4-6,17H,3,10-11H2,1-2H3,(H,15,16)
InChIKeyJWALSJLQNJGJRY-UHFFFAOYSA-N
XLogP-1.58
TPSA126.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[bis(2-aminopropanoyl)amino]-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

(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
2-[bis(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 87509294
2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
CID 166761288
trisodium;(2S)-2-aminopropanoic acid;hydride
CID 174824458
2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
CID 175156691
CID 175156691
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
CID 174907487
2-[2-aminopropanoyl(methyl)amino]propanoic acid
CID 62637086

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid (CID 87411816) is 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid is CC(N)C(=O)N(C(=O)C(C)N)C(CS)C(=O)O.
What is the InChIKey of 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is JWALSJLQNJGJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-4(10)7(13)12(8(14)5(2)11)6(3-17)9(15)16/h4-6,17H,3,10-11H2,1-2H3,(H,15,16).
What are the key properties of 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid?
2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87411816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).