butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate

C28H33NO3 — CID 57103138

IUPACbutyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
SMILESCCCCOC(=O)C(CN)c1ccc(OCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-2-3-19-32-28(30)27(21-29)24-14-16-25(17-15-24)31-20-18-26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26-27H,2-3,18-21,29H2,1H3
InChIKeyCBBBGALWGMWWKU-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.67
Rot. Bonds12

About butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate

butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate (PubChem CID 57103138) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
PubChem CID57103138
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Namebutyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
SMILESCCCCOC(=O)C(CN)c1ccc(OCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-2-3-19-32-28(30)27(21-29)24-14-16-25(17-15-24)31-20-18-26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26-27H,2-3,18-21,29H2,1H3
InChIKeyCBBBGALWGMWWKU-UHFFFAOYSA-N
XLogP5.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
butyl 2-phenyltetradecanoate
CID 70564720
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
heptyl 2-phenylhexanoate
CID 67351180
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate?
The IUPAC name of butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate (CID 57103138) is butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate.
What is the SMILES notation for butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate?
The canonical SMILES for butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate is CCCCOC(=O)C(CN)c1ccc(OCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate?
The InChIKey is CBBBGALWGMWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-2-3-19-32-28(30)27(21-29)24-14-16-25(17-15-24)31-20-18-26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26-27H,2-3,18-21,29H2,1H3.
What are the key properties of butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate?
butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate has a molecular weight of 431.58 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate is sourced from PubChem (CID 57103138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).