tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate

C28H37N3O7S2 — CID 10257862

IUPACtert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H37N3O7S2/c1-19-7-13-22(14-8-19)40(35,36)31-15-16-39-18-24(31)25(32)29-23(26(33)38-28(2,3)4)17-20-9-11-21(12-10-20)37-27(34)30(5)6/h7-14,23-24H,15-18H2,1-6H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyRDUSCXYQNPWCOX-ZEQRLZLVSA-N
MW591.75 g/mol
LogP3.23
Rot. Bonds8

About tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate (PubChem CID 10257862) has the molecular formula C28H37N3O7S2 and a molecular weight of 591.75 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
PubChem CID10257862
Molecular FormulaC28H37N3O7S2
Molecular Weight591.75 g/mol
Exact Mass591.21
IUPAC Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H37N3O7S2/c1-19-7-13-22(14-8-19)40(35,36)31-15-16-39-18-24(31)25(32)29-23(26(33)38-28(2,3)4)17-20-9-11-21(12-10-20)37-27(34)30(5)6/h7-14,23-24H,15-18H2,1-6H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyRDUSCXYQNPWCOX-ZEQRLZLVSA-N
XLogP3.23
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
CID 90919263
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 141006126
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
CID 11455617
tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate
CID 22901219
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
CID 135196630
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate
CID 18338270

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate (CID 10257862) is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate is Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate?
The InChIKey is RDUSCXYQNPWCOX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H37N3O7S2/c1-19-7-13-22(14-8-19)40(35,36)31-15-16-39-18-24(31)25(32)29-23(26(33)38-28(2,3)4)17-20-9-11-21(12-10-20)37-27(34)30(5)6/h7-14,23-24H,15-18H2,1-6H3,(H,29,32)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate?
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate has a molecular weight of 591.75 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 10257862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).