2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C14H26N4O6S — CID 18234568

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)C
InChIInChI=1S/C14H26N4O6S/c1-6(2)10(13(22)16-8(4-19)14(23)24)18-12(21)9(5-25)17-11(20)7(3)15/h6-10,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,20)(H,18,21)(H,23,24)
InChIKeyKVAPJMWUIWNZIN-UHFFFAOYSA-N
MW378.45 g/mol
LogP-2.55
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18234568) has the molecular formula C14H26N4O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18234568
Molecular FormulaC14H26N4O6S
Molecular Weight378.45 g/mol
Exact Mass378.16
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)C
InChIInChI=1S/C14H26N4O6S/c1-6(2)10(13(22)16-8(4-19)14(23)24)18-12(21)9(5-25)17-11(20)7(3)15/h6-10,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,20)(H,18,21)(H,23,24)
InChIKeyKVAPJMWUIWNZIN-UHFFFAOYSA-N
XLogP-2.55
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 5-2.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic 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

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18240223
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18240505
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254181
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18745001
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18233769
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18234513
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18260869
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18262367
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18262182
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698959
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18741491

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 18234568) is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is CC(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KVAPJMWUIWNZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6S/c1-6(2)10(13(22)16-8(4-19)14(23)24)18-12(21)9(5-25)17-11(20)7(3)15/h6-10,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,20)(H,18,21)(H,23,24).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 378.45 g/mol, XLogP of -2.55, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18234568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).