icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate

C29H49F2NO2 — CID 156866425

IUPACicosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H49F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-29(33)28(32)23-25-21-26(30)24-27(31)22-25/h21-22,24,28H,2-20,23,32H2,1H3/t28-/m0/s1
InChIKeyDQDDKFMDGNBHEP-NDEPHWFRSA-N
MW481.71 g/mol
LogP8.42
Rot. Bonds22

About icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate

icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate (PubChem CID 156866425) has the molecular formula C29H49F2NO2 and a molecular weight of 481.71 g/mol. Its IUPAC name is icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate.

Molecular Properties

Compound Nameicosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
PubChem CID156866425
Molecular FormulaC29H49F2NO2
Molecular Weight481.71 g/mol
Exact Mass481.37
IUPAC Nameicosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H49F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-29(33)28(32)23-25-21-26(30)24-27(31)22-25/h21-22,24,28H,2-20,23,32H2,1H3/t28-/m0/s1
InChIKeyDQDDKFMDGNBHEP-NDEPHWFRSA-N
XLogP8.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 58.42
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 (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
decyl 2-aminobutanoate
CID 5124907
hexyl 2-amino-4-oxopentanoate
CID 87214543
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844

Frequently Asked Questions

What is the IUPAC name of icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate?
The IUPAC name of icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate (CID 156866425) is icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate.
What is the SMILES notation for icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate?
The canonical SMILES for icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate is CCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate?
The InChIKey is DQDDKFMDGNBHEP-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H49F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-29(33)28(32)23-25-21-26(30)24-27(31)22-25/h21-22,24,28H,2-20,23,32H2,1H3/t28-/m0/s1.
What are the key properties of icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate?
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate has a molecular weight of 481.71 g/mol, XLogP of 8.42, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate is sourced from PubChem (CID 156866425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).