tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate

C30H33N3O6S — CID 68711043

IUPACtert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate
SMILESCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)cc4)cc3)nc2c1
InChIInChI=1S/C30H33N3O6S/c1-18(2)26(29(35)39-30(4,5)6)33-40(36,37)23-14-10-21(11-15-23)20-8-12-22(13-9-20)31-27(34)28-32-24-17-19(3)7-16-25(24)38-28/h7-18,26,33H,1-6H3,(H,31,34)/t26-/m0/s1
InChIKeyIJGRPSQBRNFQGI-SANMLTNESA-N
MW563.68 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate

tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate (PubChem CID 68711043) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate
PubChem CID68711043
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Nametert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate
SMILESCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)cc4)cc3)nc2c1
InChIInChI=1S/C30H33N3O6S/c1-18(2)26(29(35)39-30(4,5)6)33-40(36,37)23-14-10-21(11-15-23)20-8-12-22(13-9-20)31-27(34)28-32-24-17-19(3)7-16-25(24)38-28/h7-18,26,33H,1-6H3,(H,31,34)/t26-/m0/s1
InChIKeyIJGRPSQBRNFQGI-SANMLTNESA-N
XLogP5.70
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68714769
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 26684004
[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 68713904
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(propan-2-ylsulfamoyl)benzamide
CID 34303904
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate (CID 68711043) is tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate is Cc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)cc4)cc3)nc2c1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate?
The InChIKey is IJGRPSQBRNFQGI-SANMLTNESA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-18(2)26(29(35)39-30(4,5)6)33-40(36,37)23-14-10-21(11-15-23)20-8-12-22(13-9-20)31-27(34)28-32-24-17-19(3)7-16-25(24)38-28/h7-18,26,33H,1-6H3,(H,31,34)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate?
tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate has a molecular weight of 563.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 68711043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).