methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate

C12H15ClFNO2S — CID 102856056

IUPACmethyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFNO2S/c1-17-12(16)10(15)5-6-18-7-8-3-2-4-9(13)11(8)14/h2-4,10H,5-7,15H2,1H3
InChIKeyFIJHLHHBTMINIZ-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.60
Rot. Bonds6

About methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate

methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate (PubChem CID 102856056) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
PubChem CID102856056
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Namemethyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFNO2S/c1-17-12(16)10(15)5-6-18-7-8-3-2-4-9(13)11(8)14/h2-4,10H,5-7,15H2,1H3
InChIKeyFIJHLHHBTMINIZ-UHFFFAOYSA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
methyl 2-amino-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63034284
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 130299690
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate (CID 102856056) is methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate is COC(=O)C(N)CCSCc1cccc(Cl)c1F.
What is the InChIKey of methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
The InChIKey is FIJHLHHBTMINIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-17-12(16)10(15)5-6-18-7-8-3-2-4-9(13)11(8)14/h2-4,10H,5-7,15H2,1H3.
What are the key properties of methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate?
methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate has a molecular weight of 291.77 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 102856056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).