butyl 3-amino-4-phenylbutanoate

C14H21NO2 — CID 147090513

IUPACbutyl 3-amino-4-phenylbutanoate
SMILESCCCCOC(=O)CC(N)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-2-3-9-17-14(16)11-13(15)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,15H2,1H3
InChIKeyBISBZEQWVCEAFW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.29
Rot. Bonds7

About butyl 3-amino-4-phenylbutanoate

butyl 3-amino-4-phenylbutanoate (PubChem CID 147090513) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is butyl 3-amino-4-phenylbutanoate.

Molecular Properties

Compound Namebutyl 3-amino-4-phenylbutanoate
PubChem CID147090513
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebutyl 3-amino-4-phenylbutanoate
SMILESCCCCOC(=O)CC(N)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-2-3-9-17-14(16)11-13(15)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,15H2,1H3
InChIKeyBISBZEQWVCEAFW-UHFFFAOYSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
dihexyl 2-benzylbutanedioate
CID 71443446
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799
benzyl propanoate;butyl propanoate
CID 19966788
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
butyl 3-amino-4-hydroxybutanoate
CID 87601141

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-4-phenylbutanoate?
The IUPAC name of butyl 3-amino-4-phenylbutanoate (CID 147090513) is butyl 3-amino-4-phenylbutanoate.
What is the SMILES notation for butyl 3-amino-4-phenylbutanoate?
The canonical SMILES for butyl 3-amino-4-phenylbutanoate is CCCCOC(=O)CC(N)Cc1ccccc1.
What is the InChIKey of butyl 3-amino-4-phenylbutanoate?
The InChIKey is BISBZEQWVCEAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-9-17-14(16)11-13(15)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,15H2,1H3.
What are the key properties of butyl 3-amino-4-phenylbutanoate?
butyl 3-amino-4-phenylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-4-phenylbutanoate is sourced from PubChem (CID 147090513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).