4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid

C28H33NO7 — CID 146036636

IUPAC4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid
SMILESCOc1ccc(C(OCCOC(CN)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H33NO7/c1-32-23-10-4-20(5-11-23)28(21-6-12-24(33-2)13-7-21,22-8-14-25(34-3)15-9-22)36-17-16-35-26(19-29)18-27(30)31/h4-15,26H,16-19,29H2,1-3H3,(H,30,31)
InChIKeyQQEMRDWNNCNCMM-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.84
Rot. Bonds14

About 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid

4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid (PubChem CID 146036636) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid
PubChem CID146036636
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid
SMILESCOc1ccc(C(OCCOC(CN)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H33NO7/c1-32-23-10-4-20(5-11-23)28(21-6-12-24(33-2)13-7-21,22-8-14-25(34-3)15-9-22)36-17-16-35-26(19-29)18-27(30)31/h4-15,26H,16-19,29H2,1-3H3,(H,30,31)
InChIKeyQQEMRDWNNCNCMM-UHFFFAOYSA-N
XLogP3.84
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
CID 71739591
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 54065876
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
CID 67765095
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
methyl 3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoate
CID 71739856
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid?
The IUPAC name of 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid (CID 146036636) is 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid.
What is the SMILES notation for 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid?
The canonical SMILES for 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid is COc1ccc(C(OCCOC(CN)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid?
The InChIKey is QQEMRDWNNCNCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-32-23-10-4-20(5-11-23)28(21-6-12-24(33-2)13-7-21,22-8-14-25(34-3)15-9-22)36-17-16-35-26(19-29)18-27(30)31/h4-15,26H,16-19,29H2,1-3H3,(H,30,31).
What are the key properties of 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid?
4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid has a molecular weight of 495.57 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid is sourced from PubChem (CID 146036636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).