2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid

C13H13F5N2O4S — CID 144552709

IUPAC2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid
SMILESCSCCC(N)(C(=O)O)c1cc([N+](=O)[O-])cc(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H13F5N2O4S/c1-25-3-2-11(19,10(21)22)7-4-8(6-9(5-7)20(23)24)12(14,15)13(16,17)18/h4-6H,2-3,19H2,1H3,(H,21,22)
InChIKeySCHMPFVHGSTGSZ-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.24
Rot. Bonds7

About 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid

2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid (PubChem CID 144552709) has the molecular formula C13H13F5N2O4S and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid
PubChem CID144552709
Molecular FormulaC13H13F5N2O4S
Molecular Weight388.31 g/mol
Exact Mass388.05
IUPAC Name2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid
SMILESCSCCC(N)(C(=O)O)c1cc([N+](=O)[O-])cc(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H13F5N2O4S/c1-25-3-2-11(19,10(21)22)7-4-8(6-9(5-7)20(23)24)12(14,15)13(16,17)18/h4-6H,2-3,19H2,1H3,(H,21,22)
InChIKeySCHMPFVHGSTGSZ-UHFFFAOYSA-N
XLogP3.24
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2-amino-3-hydroxy-2-(4-nitrophenyl)propanoic acid
CID 20980482
(2R)-2-amino-2-(3-bromo-5-nitrophenyl)propanoic acid
CID 66665328
1-nitro-3,5-bis(trichloromethyl)benzene
CID 629531
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
2-amino-2-(2,4-dinitrophenyl)hexanoic acid
CID 19786233
3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 112647219
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid?
The IUPAC name of 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid (CID 144552709) is 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid?
The canonical SMILES for 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid is CSCCC(N)(C(=O)O)c1cc([N+](=O)[O-])cc(C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid?
The InChIKey is SCHMPFVHGSTGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O4S/c1-25-3-2-11(19,10(21)22)7-4-8(6-9(5-7)20(23)24)12(14,15)13(16,17)18/h4-6H,2-3,19H2,1H3,(H,21,22).
What are the key properties of 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid?
2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid has a molecular weight of 388.31 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid is sourced from PubChem (CID 144552709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).