methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate

C10H8F5NO2 — CID 101254034

IUPACmethyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO2/c1-18-10(17)4(16)2-3-5(11)7(13)9(15)8(14)6(3)12/h4H,2,16H2,1H3/t4-/m0/s1
InChIKeyUXYISCHKMSZLBW-BYPYZUCNSA-N
MW269.17 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate

methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 101254034) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID101254034
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Namemethyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO2/c1-18-10(17)4(16)2-3-5(11)7(13)9(15)8(14)6(3)12/h4H,2,16H2,1H3/t4-/m0/s1
InChIKeyUXYISCHKMSZLBW-BYPYZUCNSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
methyl 2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 170883567
methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate
CID 87607522
methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
CID 170883557
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 101254034) is methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate is COC(=O)[C@@H](N)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is UXYISCHKMSZLBW-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H8F5NO2/c1-18-10(17)4(16)2-3-5(11)7(13)9(15)8(14)6(3)12/h4H,2,16H2,1H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 269.17 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 101254034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).