2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C20H34N4O9 — CID 18295067

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)C(C)CC
InChIInChI=1S/C20H34N4O9/c1-5-9(3)15(21)18(30)24-16(10(4)6-2)19(31)22-11(7-13(25)26)17(29)23-12(20(32)33)8-14(27)28/h9-12,15-16H,5-8,21H2,1-4H3,(H,22,31)(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyBORMHDXUAXPCQR-UHFFFAOYSA-N
MW474.51 g/mol
LogP-1.11
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18295067) has the molecular formula C20H34N4O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID18295067
Molecular FormulaC20H34N4O9
Molecular Weight474.51 g/mol
Exact Mass474.23
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)C(C)CC
InChIInChI=1S/C20H34N4O9/c1-5-9(3)15(21)18(30)24-16(10(4)6-2)19(31)22-11(7-13(25)26)17(29)23-12(20(32)33)8-14(27)28/h9-12,15-16H,5-8,21H2,1-4H3,(H,22,31)(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyBORMHDXUAXPCQR-UHFFFAOYSA-N
XLogP-1.11
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221775
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18501993
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18236197
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18295113
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18748762
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 102179598
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502122

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18295067) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is BORMHDXUAXPCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O9/c1-5-9(3)15(21)18(30)24-16(10(4)6-2)19(31)22-11(7-13(25)26)17(29)23-12(20(32)33)8-14(27)28/h9-12,15-16H,5-8,21H2,1-4H3,(H,22,31)(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 474.51 g/mol, XLogP of -1.11, 15 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-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18295067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).