tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate

C44H54Cl2N2O12S2 — CID 158677698

IUPACtert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CN([C@@H](CO)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.CC(C)(C)OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H32ClNO7S.C19H22ClNO5S/c1-24(2,3)33-22(29)15-27(21(16-28)23(30)34-25(4,5)6)35(31,32)20-13-9-18(10-14-20)17-7-11-19(26)12-8-17;1-19(2,3)26-18(23)17(12-22)21-27(24,25)16-10-6-14(7-11-16)13-4-8-15(20)9-5-13/h7-14,21,28H,15-16H2,1-6H3;4-11,17,21-22H,12H2,1-3H3/t21-;17-/m00/s1
InChIKeyIESOAVHKNFNLHB-DJMLMHBKSA-N
MW937.96 g/mol
LogP7.03
Rot. Bonds14

About tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate

tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate (PubChem CID 158677698) has the molecular formula C44H54Cl2N2O12S2 and a molecular weight of 937.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate
PubChem CID158677698
Molecular FormulaC44H54Cl2N2O12S2
Molecular Weight937.96 g/mol
Exact Mass936.25
IUPAC Nametert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CN([C@@H](CO)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.CC(C)(C)OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H32ClNO7S.C19H22ClNO5S/c1-24(2,3)33-22(29)15-27(21(16-28)23(30)34-25(4,5)6)35(31,32)20-13-9-18(10-14-20)17-7-11-19(26)12-8-17;1-19(2,3)26-18(23)17(12-22)21-27(24,25)16-10-6-14(7-11-16)13-4-8-15(20)9-5-13/h7-14,21,28H,15-16H2,1-6H3;4-11,17,21-22H,12H2,1-3H3/t21-;17-/m00/s1
InChIKeyIESOAVHKNFNLHB-DJMLMHBKSA-N
XLogP7.03
TPSA202.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.96
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
tert-butyl 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 57223837
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate (CID 158677698) is tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate is CC(C)(C)OC(=O)CN([C@@H](CO)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.CC(C)(C)OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?
The InChIKey is IESOAVHKNFNLHB-DJMLMHBKSA-N. The full InChI is InChI=1S/C25H32ClNO7S.C19H22ClNO5S/c1-24(2,3)33-22(29)15-27(21(16-28)23(30)34-25(4,5)6)35(31,32)20-13-9-18(10-14-20)17-7-11-19(26)12-8-17;1-19(2,3)26-18(23)17(12-22)21-27(24,25)16-10-6-14(7-11-16)13-4-8-15(20)9-5-13/h7-14,21,28H,15-16H2,1-6H3;4-11,17,21-22H,12H2,1-3H3/t21-;17-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?
tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate has a molecular weight of 937.96 g/mol, XLogP of 7.03, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 158677698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).