benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C24H32N2O5S — CID 55850207

IUPACbenzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H32N2O5S/c1-18(2)21(20-12-8-5-9-13-20)16-25-23(27)22(14-15-32(3,29)30)26-24(28)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPVYKNZSNOGCDFE-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.27
Rot. Bonds11

About benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 55850207) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID55850207
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Namebenzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H32N2O5S/c1-18(2)21(20-12-8-5-9-13-20)16-25-23(27)22(14-15-32(3,29)30)26-24(28)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPVYKNZSNOGCDFE-UHFFFAOYSA-N
XLogP3.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
benzyl N-[4-methylsulfonyl-1-oxo-1-[(1-phenylcyclopentyl)methylamino]butan-2-yl]carbamate
CID 55700199
benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55786621
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55913891
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 55850207) is benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is CC(C)C(CNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PVYKNZSNOGCDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-18(2)21(20-12-8-5-9-13-20)16-25-23(27)22(14-15-32(3,29)30)26-24(28)31-17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 460.60 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55850207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).