benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate

C14H22N2O4S — CID 106483936

IUPACbenzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
SMILESCC(CNCCNS(C)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-12(10-15-8-9-16-21(2,18)19)14(17)20-11-13-6-4-3-5-7-13/h3-7,12,15-16H,8-11H2,1-2H3
InChIKeyIDLHPRSVDIFEHI-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.50
Rot. Bonds9

About benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate

benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate (PubChem CID 106483936) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
PubChem CID106483936
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namebenzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
SMILESCC(CNCCNS(C)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-12(10-15-8-9-16-21(2,18)19)14(17)20-11-13-6-4-3-5-7-13/h3-7,12,15-16H,8-11H2,1-2H3
InChIKeyIDLHPRSVDIFEHI-UHFFFAOYSA-N
XLogP0.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
N-[2-(methanesulfonamido)ethyl]-2-phenylmethoxypropanamide
CID 47028889
benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401798
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate?
The IUPAC name of benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate (CID 106483936) is benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate is CC(CNCCNS(C)(=O)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate?
The InChIKey is IDLHPRSVDIFEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-12(10-15-8-9-16-21(2,18)19)14(17)20-11-13-6-4-3-5-7-13/h3-7,12,15-16H,8-11H2,1-2H3.
What are the key properties of benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate?
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate has a molecular weight of 314.41 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 106483936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).