2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C19H32N4O9 — CID 22700553

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C19H32N4O9/c1-8(2)14(17(29)21-11(19(31)32)7-13(26)27)23-18(30)15(9(3)4)22-16(28)10(20)5-6-12(24)25/h8-11,14-15H,5-7,20H2,1-4H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
InChIKeyHEWSDKRCYJMATP-UHFFFAOYSA-N
MW460.48 g/mol
LogP-1.50
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 22700553) has the molecular formula C19H32N4O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID22700553
Molecular FormulaC19H32N4O9
Molecular Weight460.48 g/mol
Exact Mass460.22
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C19H32N4O9/c1-8(2)14(17(29)21-11(19(31)32)7-13(26)27)23-18(30)15(9(3)4)22-16(28)10(20)5-6-12(24)25/h8-11,14-15H,5-7,20H2,1-4H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
InChIKeyHEWSDKRCYJMATP-UHFFFAOYSA-N
XLogP-1.50
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 5-1.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264029
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700247
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264031
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700274
4-amino-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18220485
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175958851
4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18484396
4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484429
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18484479
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]butanedioic acid
CID 22698978
(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 146682748

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 22700553) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is HEWSDKRCYJMATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O9/c1-8(2)14(17(29)21-11(19(31)32)7-13(26)27)23-18(30)15(9(3)4)22-16(28)10(20)5-6-12(24)25/h8-11,14-15H,5-7,20H2,1-4H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 460.48 g/mol, XLogP of -1.50, 14 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]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22700553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).