methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate

C23H28N2O5S2 — CID 91082789

IUPACmethyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate
SMILESCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@@H](C(=O)OC)C(C)C)cc2o1
InChIInChI=1S/C23H28N2O5S2/c1-5-13-31-23-24-19-12-11-18(14-20(19)30-23)32(27,28)25(15-17-9-7-6-8-10-17)21(16(2)3)22(26)29-4/h6-12,14,16,21H,5,13,15H2,1-4H3/t21-/m1/s1
InChIKeyXWSZPQAYBMNLPW-OAQYLSRUSA-N
MW476.62 g/mol
LogP4.72
Rot. Bonds10

About methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate

methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate (PubChem CID 91082789) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate
PubChem CID91082789
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Namemethyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate
SMILESCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@@H](C(=O)OC)C(C)C)cc2o1
InChIInChI=1S/C23H28N2O5S2/c1-5-13-31-23-24-19-12-11-18(14-20(19)30-23)32(27,28)25(15-17-9-7-6-8-10-17)21(16(2)3)22(26)29-4/h6-12,14,16,21H,5,13,15H2,1-4H3/t21-/m1/s1
InChIKeyXWSZPQAYBMNLPW-OAQYLSRUSA-N
XLogP4.72
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-ethyl-2-methyl-1,3-benzoxazole-6-sulfonamide
CID 110759810
methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
CID 90746157
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate
CID 57255810
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 18337563
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 5167164
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate (CID 91082789) is methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate is CCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@@H](C(=O)OC)C(C)C)cc2o1.
What is the InChIKey of methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate?
The InChIKey is XWSZPQAYBMNLPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-5-13-31-23-24-19-12-11-18(14-20(19)30-23)32(27,28)25(15-17-9-7-6-8-10-17)21(16(2)3)22(26)29-4/h6-12,14,16,21H,5,13,15H2,1-4H3/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate has a molecular weight of 476.62 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91082789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).