2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C20H36N4O8S — CID 22699225

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H36N4O8S/c1-10(2)9-14(20(31)32)23-18(29)13(7-8-33-4)22-19(30)16(11(3)25)24-17(28)12(21)5-6-15(26)27/h10-14,16,25H,5-9,21H2,1-4H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyPGOBESUFBKWUJZ-UHFFFAOYSA-N
MW492.60 g/mol
LogP-1.10
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22699225) has the molecular formula C20H36N4O8S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID22699225
Molecular FormulaC20H36N4O8S
Molecular Weight492.60 g/mol
Exact Mass492.23
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H36N4O8S/c1-10(2)9-14(20(31)32)23-18(29)13(7-8-33-4)22-19(30)16(11(3)25)24-17(28)12(21)5-6-15(26)27/h10-14,16,25H,5-9,21H2,1-4H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyPGOBESUFBKWUJZ-UHFFFAOYSA-N
XLogP-1.10
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 5-1.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic 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-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18312567
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696848
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22697707
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18264690
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10235111
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 22696922
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697640
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699221
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22696837
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264696
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300944
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 19998709

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 22699225) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PGOBESUFBKWUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8S/c1-10(2)9-14(20(31)32)23-18(29)13(7-8-33-4)22-19(30)16(11(3)25)24-17(28)12(21)5-6-15(26)27/h10-14,16,25H,5-9,21H2,1-4H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 492.60 g/mol, XLogP of -1.10, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22699225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).