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

C21H37N5O8 — CID 22696645

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O8/c1-10(2)7-13(24-18(30)12(22)5-6-17(28)29)19(31)25-14(9-16(23)27)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
InChIKeyQXEBNBSGFZSHHM-UHFFFAOYSA-N
MW487.55 g/mol
LogP-1.31
Rot. Bonds16

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

2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22696645) has the molecular formula C21H37N5O8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID22696645
Molecular FormulaC21H37N5O8
Molecular Weight487.55 g/mol
Exact Mass487.26
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O8/c1-10(2)7-13(24-18(30)12(22)5-6-17(28)29)19(31)25-14(9-16(23)27)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
InChIKeyQXEBNBSGFZSHHM-UHFFFAOYSA-N
XLogP-1.31
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19367468
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22411045
(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175767787
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11399858
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 145454102
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18264946
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
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18478415
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18478965
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18479366
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 22696645) is 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QXEBNBSGFZSHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O8/c1-10(2)7-13(24-18(30)12(22)5-6-17(28)29)19(31)25-14(9-16(23)27)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 487.55 g/mol, XLogP of -1.31, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22696645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).