tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate

C21H24ClFN2O4S — CID 171071581

IUPACtert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCc1sc(NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H24ClFN2O4S/c1-10-11(2)30-20(17(10)18(27)13-7-6-12(22)8-14(13)23)25-19(28)15(24)9-16(26)29-21(3,4)5/h6-8,15H,9,24H2,1-5H3,(H,25,28)/t15-/m0/s1
InChIKeyVGOHDUNSAGCBPB-HNNXBMFYSA-N
MW454.95 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate (PubChem CID 171071581) has the molecular formula C21H24ClFN2O4S and a molecular weight of 454.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
PubChem CID171071581
Molecular FormulaC21H24ClFN2O4S
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Nametert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCc1sc(NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H24ClFN2O4S/c1-10-11(2)30-20(17(10)18(27)13-7-6-12(22)8-14(13)23)25-19(28)15(24)9-16(26)29-21(3,4)5/h6-8,15H,9,24H2,1-5H3,(H,25,28)/t15-/m0/s1
InChIKeyVGOHDUNSAGCBPB-HNNXBMFYSA-N
XLogP4.39
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate (CID 171071581) is tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate is Cc1sc(NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2F)c1C.
What is the InChIKey of tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate?
The InChIKey is VGOHDUNSAGCBPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4S/c1-10-11(2)30-20(17(10)18(27)13-7-6-12(22)8-14(13)23)25-19(28)15(24)9-16(26)29-21(3,4)5/h6-8,15H,9,24H2,1-5H3,(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate has a molecular weight of 454.95 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 171071581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).