tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid

C22H37FN2O7S — CID 174441504

IUPACtert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid
SMILESCC(C)CC(N)C(=O)C(C(O)CF)C(N)C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H29FN2O4.C7H8O3S/c1-8(2)6-9(17)13(20)11(10(19)7-16)12(18)14(21)22-15(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h8-12,19H,6-7,17-18H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyQCOPKGSDOIQRND-UHFFFAOYSA-N
MW492.61 g/mol
LogP1.79
Rot. Bonds9

About tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid

tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid (PubChem CID 174441504) has the molecular formula C22H37FN2O7S and a molecular weight of 492.61 g/mol. Its IUPAC name is tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nametert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid
PubChem CID174441504
Molecular FormulaC22H37FN2O7S
Molecular Weight492.61 g/mol
Exact Mass492.23
IUPAC Nametert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid
SMILESCC(C)CC(N)C(=O)C(C(O)CF)C(N)C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H29FN2O4.C7H8O3S/c1-8(2)6-9(17)13(20)11(10(19)7-16)12(18)14(21)22-15(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h8-12,19H,6-7,17-18H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyQCOPKGSDOIQRND-UHFFFAOYSA-N
XLogP1.79
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid 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

(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
CID 22866696
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
CID 138660183
2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
CID 91824235
[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
CID 46192409
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
4-methylbenzenesulfonic acid
CID 157221593
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine
CID 131846128
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid?
The IUPAC name of tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid (CID 174441504) is tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid is CC(C)CC(N)C(=O)C(C(O)CF)C(N)C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid?
The InChIKey is QCOPKGSDOIQRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FN2O4.C7H8O3S/c1-8(2)6-9(17)13(20)11(10(19)7-16)12(18)14(21)22-15(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h8-12,19H,6-7,17-18H2,1-5H3;2-5H,1H3,(H,8,9,10).
What are the key properties of tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid?
tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid has a molecular weight of 492.61 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diamino-3-(2-fluoro-1-hydroxyethyl)-7-methyl-4-oxooctanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174441504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).