methyl 2-(butylamino)-3-phenylpropanoate

C14H21NO2 — CID 23364914

IUPACmethyl 2-(butylamino)-3-phenylpropanoate
SMILESCCCCNC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-3-4-10-15-13(14(16)17-2)11-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3
InChIKeyKSSYFLBKFSTZDB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.16
Rot. Bonds7

About methyl 2-(butylamino)-3-phenylpropanoate

methyl 2-(butylamino)-3-phenylpropanoate (PubChem CID 23364914) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-(butylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(butylamino)-3-phenylpropanoate
PubChem CID23364914
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-(butylamino)-3-phenylpropanoate
SMILESCCCCNC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-3-4-10-15-13(14(16)17-2)11-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3
InChIKeyKSSYFLBKFSTZDB-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 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 ≤ 52.16
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

L-Phenylalanine
CID 6140
Aspartame
CID 134601
Methylphenidate
CID 4158
Dl-Phenylalanine
CID 994
D-Phenylalanine
CID 71567
Dexmethylphenidate
CID 154101
N-Acetyl-L-phenylalanine
CID 74839
Camylofin
CID 5902
Endorphenyl
CID 6925665
Afalanine
CID 2000
Leu-phe
CID 6992310
L-alanyl-L-phenylalanine
CID 96814

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(butylamino)-3-phenylpropanoate (CID 23364914) is methyl 2-(butylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(butylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(butylamino)-3-phenylpropanoate is CCCCNC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(butylamino)-3-phenylpropanoate?
The InChIKey is KSSYFLBKFSTZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-10-15-13(14(16)17-2)11-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3.
What are the key properties of methyl 2-(butylamino)-3-phenylpropanoate?
methyl 2-(butylamino)-3-phenylpropanoate has a molecular weight of 235.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylamino)-3-phenylpropanoate is sourced from PubChem (CID 23364914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).