benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C23H29N3O7S — CID 55913891

IUPACbenzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(OCC(=O)NNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C23H29N3O7S/c1-16-9-10-19(13-17(16)2)32-15-21(27)25-26-22(28)20(11-12-34(3,30)31)24-23(29)33-14-18-7-5-4-6-8-18/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGRZAMIUGKJAPEN-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.56
Rot. Bonds10

About benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 55913891) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID55913891
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Namebenzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(OCC(=O)NNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C23H29N3O7S/c1-16-9-10-19(13-17(16)2)32-15-21(27)25-26-22(28)20(11-12-34(3,30)31)24-23(29)33-14-18-7-5-4-6-8-18/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGRZAMIUGKJAPEN-UHFFFAOYSA-N
XLogP1.56
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779
benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55850207
benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55786621
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
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
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 4947508
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
N'-[2-(3,4-dimethylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 4938115
benzyl N-[(2-naphthalen-2-yloxyacetyl)amino]carbamate
CID 4935803

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 55913891) is benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is Cc1ccc(OCC(=O)NNC(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GRZAMIUGKJAPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-16-9-10-19(13-17(16)2)32-15-21(27)25-26-22(28)20(11-12-34(3,30)31)24-23(29)33-14-18-7-5-4-6-8-18/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 491.57 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55913891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).