3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C18H32N4O7S — CID 18250734

IUPAC3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H32N4O7S/c1-9(2)7-13(22-15(25)11(19)8-14(23)24)17(27)21-12(5-6-30-4)16(26)20-10(3)18(28)29/h9-13H,5-8,19H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyKUEZTYVJNFUOKH-UHFFFAOYSA-N
MW448.54 g/mol
LogP-0.85
Rot. Bonds14

About 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18250734) has the molecular formula C18H32N4O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18250734
Molecular FormulaC18H32N4O7S
Molecular Weight448.54 g/mol
Exact Mass448.20
IUPAC Name3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H32N4O7S/c1-9(2)7-13(22-15(25)11(19)8-14(23)24)17(27)21-12(5-6-30-4)16(26)20-10(3)18(28)29/h9-13H,5-8,19H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29)
InChIKeyKUEZTYVJNFUOKH-UHFFFAOYSA-N
XLogP-0.85
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic 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-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250509
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250749
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18259473
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941591
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22706428
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18250596
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251302
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18247553
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 11505860

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18250734) is 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KUEZTYVJNFUOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7S/c1-9(2)7-13(22-15(25)11(19)8-14(23)24)17(27)21-12(5-6-30-4)16(26)20-10(3)18(28)29/h9-13H,5-8,19H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)(H,28,29).
What are the key properties of 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 448.54 g/mol, XLogP of -0.85, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18250734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).