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

C22H42N4O6 — CID 18748902

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C22H42N4O6/c1-8-13(6)18(26-20(29)17(23)14(7)27)21(30)24-15(9-11(2)3)19(28)25-16(22(31)32)10-12(4)5/h11-18,27H,8-10,23H2,1-7H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyWDFLVCRLFRWYNC-UHFFFAOYSA-N
MW458.60 g/mol
LogP0.37
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18748902) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID18748902
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C22H42N4O6/c1-8-13(6)18(26-20(29)17(23)14(7)27)21(30)24-15(9-11(2)3)19(28)25-16(22(31)32)10-12(4)5/h11-18,27H,8-10,23H2,1-7H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyWDFLVCRLFRWYNC-UHFFFAOYSA-N
XLogP0.37
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18748782
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18748762
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18297986
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18295597
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18224375
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19941446
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18295729
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18236483
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 118060725
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18747301
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18297886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18748902) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WDFLVCRLFRWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-8-13(6)18(26-20(29)17(23)14(7)27)21(30)24-15(9-11(2)3)19(28)25-16(22(31)32)10-12(4)5/h11-18,27H,8-10,23H2,1-7H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 458.60 g/mol, XLogP of 0.37, 14 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-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18748902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).