tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate

C27H34FN3O7S2 — CID 69257151

IUPACtert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCC1CS[C@@H](C(=O)c2cc(C[C@H](NS(=O)(=O)c3ccc(F)cc3)C(=O)OC(C)(C)C)ccc2OC(=O)N(C)C)N1
InChIInChI=1S/C27H34FN3O7S2/c1-16-15-39-24(29-16)23(32)20-13-17(7-12-22(20)37-26(34)31(5)6)14-21(25(33)38-27(2,3)4)30-40(35,36)19-10-8-18(28)9-11-19/h7-13,16,21,24,29-30H,14-15H2,1-6H3/t16?,21-,24-/m0/s1
InChIKeyJTRFSAGLRYCIPD-RKQIGTKYSA-N
MW595.72 g/mol
LogP3.35
Rot. Bonds9

About tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 69257151) has the molecular formula C27H34FN3O7S2 and a molecular weight of 595.72 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate
PubChem CID69257151
Molecular FormulaC27H34FN3O7S2
Molecular Weight595.72 g/mol
Exact Mass595.18
IUPAC Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESCC1CS[C@@H](C(=O)c2cc(C[C@H](NS(=O)(=O)c3ccc(F)cc3)C(=O)OC(C)(C)C)ccc2OC(=O)N(C)C)N1
InChIInChI=1S/C27H34FN3O7S2/c1-16-15-39-24(29-16)23(32)20-13-17(7-12-22(20)37-26(34)31(5)6)14-21(25(33)38-27(2,3)4)30-40(35,36)19-10-8-18(28)9-11-19/h7-13,16,21,24,29-30H,14-15H2,1-6H3/t16?,21-,24-/m0/s1
InChIKeyJTRFSAGLRYCIPD-RKQIGTKYSA-N
XLogP3.35
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]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

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
CID 70266545
tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 141006126
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid
CID 20789966
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate (CID 69257151) is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate is CC1CS[C@@H](C(=O)c2cc(C[C@H](NS(=O)(=O)c3ccc(F)cc3)C(=O)OC(C)(C)C)ccc2OC(=O)N(C)C)N1.
What is the InChIKey of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is JTRFSAGLRYCIPD-RKQIGTKYSA-N. The full InChI is InChI=1S/C27H34FN3O7S2/c1-16-15-39-24(29-16)23(32)20-13-17(7-12-22(20)37-26(34)31(5)6)14-21(25(33)38-27(2,3)4)30-40(35,36)19-10-8-18(28)9-11-19/h7-13,16,21,24,29-30H,14-15H2,1-6H3/t16?,21-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate?
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 595.72 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 69257151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).