2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C19H24N4O6 — CID 11661372

IUPAC2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOc1cc(CCC(=O)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)ccc1O
InChIInChI=1S/C19H24N4O6/c1-29-16-8-12(2-4-15(16)24)3-5-17(25)21-7-6-18(26)23-14(19(27)28)9-13-10-20-11-22-13/h2,4,8,10-11,14,24H,3,5-7,9H2,1H3,(H,20,22)(H,21,25)(H,23,26)(H,27,28)
InChIKeyWMYZYEOSAWBPSL-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.37
Rot. Bonds11

About 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11661372) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID11661372
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCOc1cc(CCC(=O)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)ccc1O
InChIInChI=1S/C19H24N4O6/c1-29-16-8-12(2-4-15(16)24)3-5-17(25)21-7-6-18(26)23-14(19(27)28)9-13-10-20-11-22-13/h2,4,8,10-11,14,24H,3,5-7,9H2,1H3,(H,20,22)(H,21,25)(H,23,26)(H,27,28)
InChIKeyWMYZYEOSAWBPSL-UHFFFAOYSA-N
XLogP0.37
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
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(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
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CID 118913814
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
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(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
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CID 118534669
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
CID 153324860
(2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid
CID 10962053
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 11661372) is 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is COc1cc(CCC(=O)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)ccc1O.
What is the InChIKey of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is WMYZYEOSAWBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-29-16-8-12(2-4-15(16)24)3-5-17(25)21-7-6-18(26)23-14(19(27)28)9-13-10-20-11-22-13/h2,4,8,10-11,14,24H,3,5-7,9H2,1H3,(H,20,22)(H,21,25)(H,23,26)(H,27,28).
What are the key properties of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 404.42 g/mol, XLogP of 0.37, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11661372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).