2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C19H32N6O6 — CID 18297804

IUPAC2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
InChIInChI=1S/C19H32N6O6/c1-5-9(2)14(20)17(28)25-15(11(4)26)18(29)23-10(3)16(27)24-13(19(30)31)6-12-7-21-8-22-12/h7-11,13-15,26H,5-6,20H2,1-4H3,(H,21,22)(H,23,29)(H,24,27)(H,25,28)(H,30,31)
InChIKeyLEPYHJKVIAFCRU-UHFFFAOYSA-N
MW440.50 g/mol
LogP-1.73
Rot. Bonds12

About 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18297804) has the molecular formula C19H32N6O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18297804
Molecular FormulaC19H32N6O6
Molecular Weight440.50 g/mol
Exact Mass440.24
IUPAC Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
InChIInChI=1S/C19H32N6O6/c1-5-9(2)14(20)17(28)25-15(11(4)26)18(29)23-10(3)16(27)24-13(19(30)31)6-12-7-21-8-22-12/h7-11,13-15,26H,5-6,20H2,1-4H3,(H,21,22)(H,23,29)(H,24,27)(H,25,28)(H,30,31)
InChIKeyLEPYHJKVIAFCRU-UHFFFAOYSA-N
XLogP-1.73
TPSA199.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 5-1.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297405
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18297958
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18221760
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748300
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18745273
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18746301
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18501870
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 22702127
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250425
2-[[6-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18500830
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18748628

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18297804) is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is LEPYHJKVIAFCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O6/c1-5-9(2)14(20)17(28)25-15(11(4)26)18(29)23-10(3)16(27)24-13(19(30)31)6-12-7-21-8-22-12/h7-11,13-15,26H,5-6,20H2,1-4H3,(H,21,22)(H,23,29)(H,24,27)(H,25,28)(H,30,31).
What are the key properties of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 440.50 g/mol, XLogP of -1.73, 12 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-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18297804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).