benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate

C26H26N2O5S — CID 71518022

IUPACbenzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
SMILESCS(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C26H26N2O5S/c1-34(32)17-16-23(28-26(31)33-18-19-10-4-2-5-11-19)25(30)27-22-15-9-8-14-21(22)24(29)20-12-6-3-7-13-20/h2-15,23H,16-18H2,1H3,(H,27,30)(H,28,31)/t23-,34?/m0/s1
InChIKeyWNZSBBDMQQXRJA-SKBWGGTPSA-N
MW478.57 g/mol
LogP3.92
Rot. Bonds10

About benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518022) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
PubChem CID71518022
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Namebenzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
SMILESCS(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C26H26N2O5S/c1-34(32)17-16-23(28-26(31)33-18-19-10-4-2-5-11-19)25(30)27-22-15-9-8-14-21(22)24(29)20-12-6-3-7-13-20/h2-15,23H,16-18H2,1H3,(H,27,30)(H,28,31)/t23-,34?/m0/s1
InChIKeyWNZSBBDMQQXRJA-SKBWGGTPSA-N
XLogP3.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167
benzyl N-[(2S)-1-[2-methyl-3-(methylcarbamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55939917
benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate
CID 147637512
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
2-methylpropyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699658
benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate
CID 123591022
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide
CID 104984835
[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87071308
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate (CID 71518022) is benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate is CS(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WNZSBBDMQQXRJA-SKBWGGTPSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-34(32)17-16-23(28-26(31)33-18-19-10-4-2-5-11-19)25(30)27-22-15-9-8-14-21(22)24(29)20-12-6-3-7-13-20/h2-15,23H,16-18H2,1H3,(H,27,30)(H,28,31)/t23-,34?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71518022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).