2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid

C19H32N6O6 — CID 22702628

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

About 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22702628) has the molecular formula C19H32N6O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
PubChem CID22702628
Molecular FormulaC19H32N6O6
Molecular Weight440.50 g/mol
Exact Mass440.24
IUPAC Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C19H32N6O6/c1-9(2)5-13(20)17(28)23-10(3)16(27)24-14(6-12-7-21-8-22-12)18(29)25-15(11(4)26)19(30)31/h7-11,13-15,26H,5-6,20H2,1-4H3,(H,21,22)(H,23,28)(H,24,27)(H,25,29)(H,30,31)
InChIKeyBFFRLCIKLWRWHO-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

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249713
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18745273
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22705675
(3S)-3-amino-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454455
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 145458087
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18302091
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702758
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18745267
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18300800
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18222124
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18499222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 22702628) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is BFFRLCIKLWRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O6/c1-9(2)5-13(20)17(28)23-10(3)16(27)24-14(6-12-7-21-8-22-12)18(29)25-15(11(4)26)19(30)31/h7-11,13-15,26H,5-6,20H2,1-4H3,(H,21,22)(H,23,28)(H,24,27)(H,25,29)(H,30,31).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic 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-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22702628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).