2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

C18H33N5O6S — CID 18236603

IUPAC2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C18H33N5O6S/c1-9(2)7-12(22-15(25)10(3)19)16(26)23-13(8-14(20)24)17(27)21-11(18(28)29)5-6-30-4/h9-13H,5-8,19H2,1-4H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeyAHVWYTFXOJBEJF-UHFFFAOYSA-N
MW447.56 g/mol
LogP-1.45
Rot. Bonds14

About 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18236603) has the molecular formula C18H33N5O6S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18236603
Molecular FormulaC18H33N5O6S
Molecular Weight447.56 g/mol
Exact Mass447.22
IUPAC Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C18H33N5O6S/c1-9(2)7-12(22-15(25)10(3)19)16(26)23-13(8-14(20)24)17(27)21-11(18(28)29)5-6-30-4/h9-13H,5-8,19H2,1-4H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeyAHVWYTFXOJBEJF-UHFFFAOYSA-N
XLogP-1.45
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic 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

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18247553
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18233425
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22657075
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22656182
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237789
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215
4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478177

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18236603) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AHVWYTFXOJBEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6S/c1-9(2)7-12(22-15(25)10(3)19)16(26)23-13(8-14(20)24)17(27)21-11(18(28)29)5-6-30-4/h9-13H,5-8,19H2,1-4H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29).
What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 447.56 g/mol, XLogP of -1.45, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18236603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).