2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C20H32N6O8 — CID 18500530

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C20H32N6O8/c1-9(2)15(25-17(30)12(21)6-11-7-22-8-23-11)18(31)26-16(10(3)27)19(32)24-13(20(33)34)4-5-14(28)29/h7-10,12-13,15-16,27H,4-6,21H2,1-3H3,(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyWIHTUYICNGNRQA-UHFFFAOYSA-N
MW484.51 g/mol
LogP-2.28
Rot. Bonds14

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18500530) has the molecular formula C20H32N6O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID18500530
Molecular FormulaC20H32N6O8
Molecular Weight484.51 g/mol
Exact Mass484.23
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C20H32N6O8/c1-9(2)15(25-17(30)12(21)6-11-7-22-8-23-11)18(31)26-16(10(3)27)19(32)24-13(20(33)34)4-5-14(28)29/h7-10,12-13,15-16,27H,4-6,21H2,1-3H3,(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
InChIKeyWIHTUYICNGNRQA-UHFFFAOYSA-N
XLogP-2.28
TPSA236.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 5-2.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18500321
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18499112
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18495012
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18499251
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18499106
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18500317
2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 139351088
4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18500527
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18499145
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 145456031
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18500593
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18252997

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18500530) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is WIHTUYICNGNRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O8/c1-9(2)15(25-17(30)12(21)6-11-7-22-8-23-11)18(31)26-16(10(3)27)19(32)24-13(20(33)34)4-5-14(28)29/h7-10,12-13,15-16,27H,4-6,21H2,1-3H3,(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 484.51 g/mol, XLogP of -2.28, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18500530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).