benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C24H31N3O6S — CID 55794362

IUPACbenzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O6S/c1-17(2)22(28)26-20-11-9-18(10-12-20)15-25-23(29)21(13-14-34(3,31)32)27-24(30)33-16-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeySIWQCXSXVZIODL-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.63
Rot. Bonds11

About benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 55794362) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID55794362
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namebenzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O6S/c1-17(2)22(28)26-20-11-9-18(10-12-20)15-25-23(29)21(13-14-34(3,31)32)27-24(30)33-16-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeySIWQCXSXVZIODL-UHFFFAOYSA-N
XLogP2.63
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55786621
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55850207
[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
CID 166454058
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
benzyl N-[4-methylsulfonyl-1-oxo-1-[(1-phenylcyclopentyl)methylamino]butan-2-yl]carbamate
CID 55700199
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
CID 146417937
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 55794362) is benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is CC(C)C(=O)Nc1ccc(CNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SIWQCXSXVZIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-17(2)22(28)26-20-11-9-18(10-12-20)15-25-23(29)21(13-14-34(3,31)32)27-24(30)33-16-19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 489.59 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55794362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).