ethane;hexyl 2-amino-3-phenylpropanoate

C17H29NO2 — CID 162724773

IUPACethane;hexyl 2-amino-3-phenylpropanoate
SMILESCC.CCCCCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H23NO2.C2H6/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13;1-2/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1-2H3
InChIKeyGGRARWMFGDUVBA-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.71
Rot. Bonds8

About ethane;hexyl 2-amino-3-phenylpropanoate

ethane;hexyl 2-amino-3-phenylpropanoate (PubChem CID 162724773) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is ethane;hexyl 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Nameethane;hexyl 2-amino-3-phenylpropanoate
PubChem CID162724773
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nameethane;hexyl 2-amino-3-phenylpropanoate
SMILESCC.CCCCCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H23NO2.C2H6/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13;1-2/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1-2H3
InChIKeyGGRARWMFGDUVBA-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.71
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

docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 174613463
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096

Frequently Asked Questions

What is the IUPAC name of ethane;hexyl 2-amino-3-phenylpropanoate?
The IUPAC name of ethane;hexyl 2-amino-3-phenylpropanoate (CID 162724773) is ethane;hexyl 2-amino-3-phenylpropanoate.
What is the SMILES notation for ethane;hexyl 2-amino-3-phenylpropanoate?
The canonical SMILES for ethane;hexyl 2-amino-3-phenylpropanoate is CC.CCCCCCOC(=O)C(N)Cc1ccccc1.
What is the InChIKey of ethane;hexyl 2-amino-3-phenylpropanoate?
The InChIKey is GGRARWMFGDUVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H6/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13;1-2/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1-2H3.
What are the key properties of ethane;hexyl 2-amino-3-phenylpropanoate?
ethane;hexyl 2-amino-3-phenylpropanoate has a molecular weight of 279.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 162724773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).