tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate

C29H33NO4S2 — CID 102383304

IUPACtert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate
SMILESCc1ccc(S(=O)N[C@@H](c2ccccc2)[C@@H](CSc2ccccc2C)C(=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33NO4S2/c1-20-15-17-23(18-16-20)36(33)30-26(22-12-7-6-8-13-22)24(27(31)28(32)34-29(3,4)5)19-35-25-14-10-9-11-21(25)2/h6-18,24,26,30H,19H2,1-5H3/t24-,26+,36?/m1/s1
InChIKeyPBRVTRQTNPLACG-ILOWSARNSA-N
MW523.72 g/mol
LogP5.98
Rot. Bonds10

About tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate

tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate (PubChem CID 102383304) has the molecular formula C29H33NO4S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate
PubChem CID102383304
Molecular FormulaC29H33NO4S2
Molecular Weight523.72 g/mol
Exact Mass523.19
IUPAC Nametert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate
SMILESCc1ccc(S(=O)N[C@@H](c2ccccc2)[C@@H](CSc2ccccc2C)C(=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33NO4S2/c1-20-15-17-23(18-16-20)36(33)30-26(22-12-7-6-8-13-22)24(27(31)28(32)34-29(3,4)5)19-35-25-14-10-9-11-21(25)2/h6-18,24,26,30H,19H2,1-5H3/t24-,26+,36?/m1/s1
InChIKeyPBRVTRQTNPLACG-ILOWSARNSA-N
XLogP5.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
CID 101080145
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11203071
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate (CID 102383304) is tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate is Cc1ccc(S(=O)N[C@@H](c2ccccc2)[C@@H](CSc2ccccc2C)C(=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate?
The InChIKey is PBRVTRQTNPLACG-ILOWSARNSA-N. The full InChI is InChI=1S/C29H33NO4S2/c1-20-15-17-23(18-16-20)36(33)30-26(22-12-7-6-8-13-22)24(27(31)28(32)34-29(3,4)5)19-35-25-14-10-9-11-21(25)2/h6-18,24,26,30H,19H2,1-5H3/t24-,26+,36?/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate?
tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate has a molecular weight of 523.72 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 102383304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).