2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C15H21F2NO2S — CID 139689803

IUPAC2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)COC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C15H21F2NO2S/c1-8(2)7-20-15(19)14(9(3)4)21-13-6-12(18)10(16)5-11(13)17/h5-6,8-9,14H,7,18H2,1-4H3
InChIKeyMVUCVLOITLWJKC-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.86
Rot. Bonds6

About 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689803) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689803
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)COC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C15H21F2NO2S/c1-8(2)7-20-15(19)14(9(3)4)21-13-6-12(18)10(16)5-11(13)17/h5-6,8-9,14H,7,18H2,1-4H3
InChIKeyMVUCVLOITLWJKC-UHFFFAOYSA-N
XLogP3.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
tert-butyl 2-(5-acetamido-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689706
4-bromo-2-fluoro-5-(2-methylpropoxy)aniline
CID 139036041
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956
2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
CID 22073030
5-amino-2,4-difluoro-N,N-bis(2-methylpropyl)benzamide
CID 61094085
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689803) is 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CC(C)COC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C.
What is the InChIKey of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is MVUCVLOITLWJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-8(2)7-20-15(19)14(9(3)4)21-13-6-12(18)10(16)5-11(13)17/h5-6,8-9,14H,7,18H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 317.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).