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

C20H36N4O8 — CID 18748762

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H36N4O8/c1-6-10(4)16(24-18(29)15(21)11(5)25)19(30)22-12(8-14(26)27)17(28)23-13(20(31)32)7-9(2)3/h9-13,15-16,25H,6-8,21H2,1-5H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32)
InChIKeyJXNZXURYFAZPBY-UHFFFAOYSA-N
MW460.53 g/mol
LogP-1.20
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18748762) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID18748762
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H36N4O8/c1-6-10(4)16(24-18(29)15(21)11(5)25)19(30)22-12(8-14(26)27)17(28)23-13(20(31)32)7-9(2)3/h9-13,15-16,25H,6-8,21H2,1-5H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32)
InChIKeyJXNZXURYFAZPBY-UHFFFAOYSA-N
XLogP-1.20
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]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]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18748902
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-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]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18295067
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18747301
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18295597
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18746342
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19940507
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18236483
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19941446

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 18748762) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)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]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JXNZXURYFAZPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-6-10(4)16(24-18(29)15(21)11(5)25)19(30)22-12(8-14(26)27)17(28)23-13(20(31)32)7-9(2)3/h9-13,15-16,25H,6-8,21H2,1-5H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 460.53 g/mol, XLogP of -1.20, 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-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18748762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).