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

C17H24N6O9 — CID 18492693

IUPAC2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H24N6O9/c1-7(21-15(29)9(18)2-8-5-19-6-20-8)14(28)22-10(3-12(24)25)16(30)23-11(17(31)32)4-13(26)27/h5-7,9-11H,2-4,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
InChIKeyRUVINFURBJKGIN-UHFFFAOYSA-N
MW456.41 g/mol
LogP-3.21
Rot. Bonds13

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

2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18492693) has the molecular formula C17H24N6O9 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID18492693
Molecular FormulaC17H24N6O9
Molecular Weight456.41 g/mol
Exact Mass456.16
IUPAC Name2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H24N6O9/c1-7(21-15(29)9(18)2-8-5-19-6-20-8)14(28)22-10(3-12(24)25)16(30)23-11(17(31)32)4-13(26)27/h5-7,9-11H,2-4,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
InChIKeyRUVINFURBJKGIN-UHFFFAOYSA-N
XLogP-3.21
TPSA253.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 5-3.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18495828
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18492700
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493889
4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653283
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18233782
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492838
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71414647
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
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18498611
4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22052948
6-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 18492681

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18492693) is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is RUVINFURBJKGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O9/c1-7(21-15(29)9(18)2-8-5-19-6-20-8)14(28)22-10(3-12(24)25)16(30)23-11(17(31)32)4-13(26)27/h5-7,9-11H,2-4,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 456.41 g/mol, XLogP of -3.21, 13 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]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18492693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).