tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C33H43ClN2O5S — CID 59174212

IUPACtert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(C)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C)cc3)c2)c(C)cc1Cl
InChIInChI=1S/C33H43ClN2O5S/c1-21-18-30(22(2)17-28(21)34)42(38,39)36-27-12-10-11-26(19-27)25-15-13-24(14-16-25)23(3)35-29(20-40-32(4,5)6)31(37)41-33(7,8)9/h10-19,23,29,35-36H,20H2,1-9H3/t23?,29-/m0/s1
InChIKeyLWTKTUYIDULQCA-IZCXSWDTSA-N
MW615.24 g/mol
LogP7.60
Rot. Bonds10

About tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 59174212) has the molecular formula C33H43ClN2O5S and a molecular weight of 615.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID59174212
Molecular FormulaC33H43ClN2O5S
Molecular Weight615.24 g/mol
Exact Mass614.26
IUPAC Nametert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(C)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C)cc3)c2)c(C)cc1Cl
InChIInChI=1S/C33H43ClN2O5S/c1-21-18-30(22(2)17-28(21)34)42(38,39)36-27-12-10-11-26(19-27)25-15-13-24(14-16-25)23(3)35-29(20-40-32(4,5)6)31(37)41-33(7,8)9/h10-19,23,29,35-36H,20H2,1-9H3/t23?,29-/m0/s1
InChIKeyLWTKTUYIDULQCA-IZCXSWDTSA-N
XLogP7.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.24
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 59174212) is tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(C)N[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C)cc3)c2)c(C)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is LWTKTUYIDULQCA-IZCXSWDTSA-N. The full InChI is InChI=1S/C33H43ClN2O5S/c1-21-18-30(22(2)17-28(21)34)42(38,39)36-27-12-10-11-26(19-27)25-15-13-24(14-16-25)23(3)35-29(20-40-32(4,5)6)31(37)41-33(7,8)9/h10-19,23,29,35-36H,20H2,1-9H3/t23?,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 615.24 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 59174212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).