tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate

C26H29NO2S — CID 134956282

IUPACtert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
SMILESCc1ccc(S[C@@H](C(=O)OC(C)(C)C)[C@@H](Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29NO2S/c1-19-15-17-22(18-16-19)30-24(25(28)29-26(2,3)4)23(20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-18,23-24,27H,1-4H3/t23-,24+/m0/s1
InChIKeyJQHCXSMPOACUKG-BJKOFHAPSA-N
MW419.59 g/mol
LogP6.65
Rot. Bonds7

About tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate

tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate (PubChem CID 134956282) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
PubChem CID134956282
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Nametert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
SMILESCc1ccc(S[C@@H](C(=O)OC(C)(C)C)[C@@H](Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29NO2S/c1-19-15-17-22(18-16-19)30-24(25(28)29-26(2,3)4)23(20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-18,23-24,27H,1-4H3/t23-,24+/m0/s1
InChIKeyJQHCXSMPOACUKG-BJKOFHAPSA-N
XLogP6.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
CID 132581119
methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
CID 134956280
methyl (2R,3S)-3-anilino-2-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956281
methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
CID 132581117
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 134916149
methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate
CID 134953789
ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956611
methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
CID 134956763
tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate
CID 154720775
ethyl (2R,3R)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 34883456
ethyl (2S,3R)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 34883457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate (CID 134956282) is tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate is Cc1ccc(S[C@@H](C(=O)OC(C)(C)C)[C@@H](Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
The InChIKey is JQHCXSMPOACUKG-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-19-15-17-22(18-16-19)30-24(25(28)29-26(2,3)4)23(20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-18,23-24,27H,1-4H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate has a molecular weight of 419.59 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 134956282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).