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

C20H26N6O6 — CID 18492997

IUPAC2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H26N6O6/c1-11(25-19(31)15(21)7-13-8-22-10-24-13)18(30)26-16(20(32)23-9-17(28)29)6-12-2-4-14(27)5-3-12/h2-5,8,10-11,15-16,27H,6-7,9,21H2,1H3,(H,22,24)(H,23,32)(H,25,31)(H,26,30)(H,28,29)
InChIKeyQYZACNIOMMAYEO-UHFFFAOYSA-N
MW446.46 g/mol
LogP-1.58
Rot. Bonds11

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

2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 18492997) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
PubChem CID18492997
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H26N6O6/c1-11(25-19(31)15(21)7-13-8-22-10-24-13)18(30)26-16(20(32)23-9-17(28)29)6-12-2-4-14(27)5-3-12/h2-5,8,10-11,15-16,27H,6-7,9,21H2,1H3,(H,22,24)(H,23,32)(H,25,31)(H,26,30)(H,28,29)
InChIKeyQYZACNIOMMAYEO-UHFFFAOYSA-N
XLogP-1.58
TPSA199.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-1.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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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]-3-(4-hydroxyphenyl)propanoic acid
CID 18495843
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18499933
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
CID 18495832
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18495785
3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246674
2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 19950973
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18971166
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 19950180
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18496002
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175954878
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492888
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18500023

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 18492997) is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
The InChIKey is QYZACNIOMMAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6/c1-11(25-19(31)15(21)7-13-8-22-10-24-13)18(30)26-16(20(32)23-9-17(28)29)6-12-2-4-14(27)5-3-12/h2-5,8,10-11,15-16,27H,6-7,9,21H2,1H3,(H,22,24)(H,23,32)(H,25,31)(H,26,30)(H,28,29).
What are the key properties of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 446.46 g/mol, XLogP of -1.58, 11 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-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18492997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).