octyl 2-amino-4-phenylbutanoate

C18H29NO2 — CID 3071082

IUPACoctyl 2-amino-4-phenylbutanoate
SMILESCCCCCCCCOC(=O)C(N)CCc1ccccc1
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-10-15-21-18(20)17(19)14-13-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3
InChIKeyRLVMJFBXWGBKLF-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.85
Rot. Bonds11

About octyl 2-amino-4-phenylbutanoate

octyl 2-amino-4-phenylbutanoate (PubChem CID 3071082) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is octyl 2-amino-4-phenylbutanoate.

Molecular Properties

Compound Nameoctyl 2-amino-4-phenylbutanoate
PubChem CID3071082
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Nameoctyl 2-amino-4-phenylbutanoate
SMILESCCCCCCCCOC(=O)C(N)CCc1ccccc1
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-10-15-21-18(20)17(19)14-13-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3
InChIKeyRLVMJFBXWGBKLF-UHFFFAOYSA-N
XLogP3.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.85
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

heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
4-phenylbutyl 2-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one
CID 166946981
3-phenylpropyl 2-heptylundecanoate
CID 129279131
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-4-phenylbutanoate?
The IUPAC name of octyl 2-amino-4-phenylbutanoate (CID 3071082) is octyl 2-amino-4-phenylbutanoate.
What is the SMILES notation for octyl 2-amino-4-phenylbutanoate?
The canonical SMILES for octyl 2-amino-4-phenylbutanoate is CCCCCCCCOC(=O)C(N)CCc1ccccc1.
What is the InChIKey of octyl 2-amino-4-phenylbutanoate?
The InChIKey is RLVMJFBXWGBKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-10-15-21-18(20)17(19)14-13-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3.
What are the key properties of octyl 2-amino-4-phenylbutanoate?
octyl 2-amino-4-phenylbutanoate has a molecular weight of 291.43 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-4-phenylbutanoate is sourced from PubChem (CID 3071082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).