benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate

C20H26N2O3S — CID 102388400

IUPACbenzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate
SMILESCc1ccc(S(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-15(2)19(13-21-26(24)18-11-9-16(3)10-12-18)22-20(23)25-14-17-7-5-4-6-8-17/h4-12,15,19,21H,13-14H2,1-3H3,(H,22,23)/t19-,26?/m1/s1
InChIKeyFQDVYRVXFNLQPE-ICCFGIFFSA-N
MW374.51 g/mol
LogP3.56
Rot. Bonds8

About benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate (PubChem CID 102388400) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate
PubChem CID102388400
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate
SMILESCc1ccc(S(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-15(2)19(13-21-26(24)18-11-9-16(3)10-12-18)22-20(23)25-14-17-7-5-4-6-8-17/h4-12,15,19,21H,13-14H2,1-3H3,(H,22,23)/t19-,26?/m1/s1
InChIKeyFQDVYRVXFNLQPE-ICCFGIFFSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid
CID 170318118
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate (CID 102388400) is benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate is Cc1ccc(S(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate?
The InChIKey is FQDVYRVXFNLQPE-ICCFGIFFSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-15(2)19(13-21-26(24)18-11-9-16(3)10-12-18)22-20(23)25-14-17-7-5-4-6-8-17/h4-12,15,19,21H,13-14H2,1-3H3,(H,22,23)/t19-,26?/m1/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate has a molecular weight of 374.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[(4-methylphenyl)sulfinylamino]butan-2-yl]carbamate is sourced from PubChem (CID 102388400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).