2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C21H36N4O9 — CID 22411045

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N4O9/c1-10(2)7-13(23-18(30)12(22)5-6-16(26)27)19(31)24-14(9-17(28)29)20(32)25-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyUFTJHLZLVVUXJF-UHFFFAOYSA-N
MW488.54 g/mol
LogP-0.72
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 22411045) has the molecular formula C21H36N4O9 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID22411045
Molecular FormulaC21H36N4O9
Molecular Weight488.54 g/mol
Exact Mass488.25
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N4O9/c1-10(2)7-13(23-18(30)12(22)5-6-16(26)27)19(31)24-14(9-17(28)29)20(32)25-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyUFTJHLZLVVUXJF-UHFFFAOYSA-N
XLogP-0.72
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 5-0.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175767787
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19018448
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22696645
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263853
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175899248
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18478965
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263867
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 22696922

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 22411045) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is UFTJHLZLVVUXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O9/c1-10(2)7-13(23-18(30)12(22)5-6-16(26)27)19(31)24-14(9-17(28)29)20(32)25-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H,23,30)(H,24,31)(H,25,32)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 488.54 g/mol, XLogP of -0.72, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22411045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).