About acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea
acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea (PubChem CID 56661894) has the molecular formula C28H43N3O7
and a molecular weight of 533.67 g/mol. Its IUPAC name is acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea.
Molecular Properties
| Compound Name | acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea |
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| PubChem CID | 56661894 |
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| Molecular Formula | C28H43N3O7 |
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| Molecular Weight | 533.67 g/mol |
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| Exact Mass | 533.31 |
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| IUPAC Name | acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea |
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| SMILES | CC(=O)O.NC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |
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| InChI | InChI=1S/C26H39N3O5.C2H4O2/c27-26(33)29-23-10-7-9-20(16-23)8-3-6-15-34-14-5-2-1-4-13-28-18-25(32)21-11-12-24(31)22(17-21)19-30;1-2(3)4/h7,9-12,16-17,25,28,30-32H,1-6,8,13-15,18-19H2,(H3,27,29,33);1H3,(H,3,4)/t25-;/m0./s1 |
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| InChIKey | QASZJZYYUMSAOE-UQIIZPHYSA-N |
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| XLogP | 3.69 |
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| TPSA | 174.37 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.67 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?
The IUPAC name of acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea (CID 56661894) is acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea.
What is the SMILES notation for acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?
The canonical SMILES for acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea is CC(=O)O.NC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?
The InChIKey is QASZJZYYUMSAOE-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H39N3O5.C2H4O2/c27-26(33)29-23-10-7-9-20(16-23)8-3-6-15-34-14-5-2-1-4-13-28-18-25(32)21-11-12-24(31)22(17-21)19-30;1-2(3)4/h7,9-12,16-17,25,28,30-32H,1-6,8,13-15,18-19H2,(H3,27,29,33);1H3,(H,3,4)/t25-;/m0./s1.
What are the key properties of acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea?
acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea has a molecular weight of 533.67 g/mol, XLogP of 3.69, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea is sourced from PubChem (CID 56661894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).