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

C23H42N4O7 — CID 18295113

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)CC)C(C)CC
InChIInChI=1S/C23H42N4O7/c1-7-12(4)17(24)21(31)26-18(13(5)8-2)22(32)25-15(10-11-16(28)29)20(30)27-19(23(33)34)14(6)9-3/h12-15,17-19H,7-11,24H2,1-6H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)
InChIKeyXCYNAYBFPSHKHX-UHFFFAOYSA-N
MW486.61 g/mol
LogP0.86
Rot. Bonds16

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18295113) has the molecular formula C23H42N4O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18295113
Molecular FormulaC23H42N4O7
Molecular Weight486.61 g/mol
Exact Mass486.31
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)CC)C(C)CC
InChIInChI=1S/C23H42N4O7/c1-7-12(4)17(24)21(31)26-18(13(5)8-2)22(32)25-15(10-11-16(28)29)20(30)27-19(23(33)34)14(6)9-3/h12-15,17-19H,7-11,24H2,1-6H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)
InChIKeyXCYNAYBFPSHKHX-UHFFFAOYSA-N
XLogP0.86
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18293720
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18297901
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18297981
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22702159
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18293858
2-[[2-[[2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 19967762
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18502620
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18297925

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18295113) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)CC)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XCYNAYBFPSHKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O7/c1-7-12(4)17(24)21(31)26-18(13(5)8-2)22(32)25-15(10-11-16(28)29)20(30)27-19(23(33)34)14(6)9-3/h12-15,17-19H,7-11,24H2,1-6H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 486.61 g/mol, XLogP of 0.86, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18295113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).