tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

C27H29F2N3O9S2 — CID 70266545

IUPACtert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2NCC(=O)SC2=O)S(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H29F2N3O9S2/c1-27(2,3)41-24(35)19(12-15-6-9-17(10-7-15)40-26(37)31(4)5)32(23(34)22-25(36)42-21(33)14-30-22)43(38,39)20-11-8-16(28)13-18(20)29/h6-11,13,19,22,30H,12,14H2,1-5H3/t19-,22?/m0/s1
InChIKeyOWKXYZCAHZRVEY-YDNXMHBPSA-N
MW641.67 g/mol
LogP2.25
Rot. Bonds8

About tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (PubChem CID 70266545) has the molecular formula C27H29F2N3O9S2 and a molecular weight of 641.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
PubChem CID70266545
Molecular FormulaC27H29F2N3O9S2
Molecular Weight641.67 g/mol
Exact Mass641.13
IUPAC Nametert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2NCC(=O)SC2=O)S(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H29F2N3O9S2/c1-27(2,3)41-24(35)19(12-15-6-9-17(10-7-15)40-26(37)31(4)5)32(23(34)22-25(36)42-21(33)14-30-22)43(38,39)20-11-8-16(28)13-18(20)29/h6-11,13,19,22,30H,12,14H2,1-5H3/t19-,22?/m0/s1
InChIKeyOWKXYZCAHZRVEY-YDNXMHBPSA-N
XLogP2.25
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (CID 70266545) is tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2NCC(=O)SC2=O)S(=O)(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
The InChIKey is OWKXYZCAHZRVEY-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H29F2N3O9S2/c1-27(2,3)41-24(35)19(12-15-6-9-17(10-7-15)40-26(37)31(4)5)32(23(34)22-25(36)42-21(33)14-30-22)43(38,39)20-11-8-16(28)13-18(20)29/h6-11,13,19,22,30H,12,14H2,1-5H3/t19-,22?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate has a molecular weight of 641.67 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is sourced from PubChem (CID 70266545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).