docosyl (2S)-2-amino-3-phenylpropanoate

C31H55NO2 — CID 139923900

IUPACdocosyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-31(33)30(32)28-29-25-22-21-23-26-29/h21-23,25-26,30H,2-20,24,27-28,32H2,1H3/t30-/m0/s1
InChIKeyLJTXOWREMQWPMC-PMERELPUSA-N
MW473.79 g/mol
LogP8.92
Rot. Bonds24

About docosyl (2S)-2-amino-3-phenylpropanoate

docosyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 139923900) has the molecular formula C31H55NO2 and a molecular weight of 473.79 g/mol. Its IUPAC name is docosyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namedocosyl (2S)-2-amino-3-phenylpropanoate
PubChem CID139923900
Molecular FormulaC31H55NO2
Molecular Weight473.79 g/mol
Exact Mass473.42
IUPAC Namedocosyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-31(33)30(32)28-29-25-22-21-23-26-29/h21-23,25-26,30H,2-20,24,27-28,32H2,1H3/t30-/m0/s1
InChIKeyLJTXOWREMQWPMC-PMERELPUSA-N
XLogP8.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 58.92
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

ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
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 docosyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of docosyl (2S)-2-amino-3-phenylpropanoate (CID 139923900) is docosyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for docosyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for docosyl (2S)-2-amino-3-phenylpropanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of docosyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is LJTXOWREMQWPMC-PMERELPUSA-N. The full InChI is InChI=1S/C31H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-31(33)30(32)28-29-25-22-21-23-26-29/h21-23,25-26,30H,2-20,24,27-28,32H2,1H3/t30-/m0/s1.
What are the key properties of docosyl (2S)-2-amino-3-phenylpropanoate?
docosyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 473.79 g/mol, XLogP of 8.92, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 139923900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).