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

C18H26N6O9 — CID 18246672

IUPAC2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H26N6O9/c1-8(22-16(30)10(19)5-14(27)28)15(29)24-12(4-9-6-20-7-21-9)17(31)23-11(18(32)33)2-3-13(25)26/h6-8,10-12H,2-5,19H2,1H3,(H,20,21)(H,22,30)(H,23,31)(H,24,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyPSKZRVBJALHQSS-UHFFFAOYSA-N
MW470.44 g/mol
LogP-2.82
Rot. Bonds14

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

2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18246672) has the molecular formula C18H26N6O9 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
PubChem CID18246672
Molecular FormulaC18H26N6O9
Molecular Weight470.44 g/mol
Exact Mass470.18
IUPAC Name2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H26N6O9/c1-8(22-16(30)10(19)5-14(27)28)15(29)24-12(4-9-6-20-7-21-9)17(31)23-11(18(32)33)2-3-13(25)26/h6-8,10-12H,2-5,19H2,1H3,(H,20,21)(H,22,30)(H,23,31)(H,24,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyPSKZRVBJALHQSS-UHFFFAOYSA-N
XLogP-2.82
TPSA253.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 5-2.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18249862
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 145454447
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18310405
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262470
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 10279358
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262618
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262631
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18498611
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246671
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18249882
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 18246672) is 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is CC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
The InChIKey is PSKZRVBJALHQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O9/c1-8(22-16(30)10(19)5-14(27)28)15(29)24-12(4-9-6-20-7-21-9)17(31)23-11(18(32)33)2-3-13(25)26/h6-8,10-12H,2-5,19H2,1H3,(H,20,21)(H,22,30)(H,23,31)(H,24,29)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 470.44 g/mol, XLogP of -2.82, 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-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18246672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).