3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid

C10H21N3O5S — CID 62853197

IUPAC3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C10H21N3O5S/c1-4-13(7-8(2)9(14)15)10(16)11-5-6-12-19(3,17)18/h8,12H,4-7H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyPXCSMVMLGZESGH-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.71
Rot. Bonds8

About 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62853197) has the molecular formula C10H21N3O5S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID62853197
Molecular FormulaC10H21N3O5S
Molecular Weight295.36 g/mol
Exact Mass295.12
IUPAC Name3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C10H21N3O5S/c1-4-13(7-8(2)9(14)15)10(16)11-5-6-12-19(3,17)18/h8,12H,4-7H2,1-3H3,(H,11,16)(H,14,15)
InChIKeyPXCSMVMLGZESGH-UHFFFAOYSA-N
XLogP-0.71
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 113494161
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
CID 114128529
3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 55123161
3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
CID 115356740
3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62854096
3-[ethyl(2-methoxypropylcarbamoyl)amino]-2-methylpropanoic acid
CID 102699590
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
3-[2-cyclopentyloxyethylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 63834760
3-[ethyl-[2-(oxolan-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851955
3-[ethyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62852861
3-[ethyl-[2-(3-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851250

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 62853197) is 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCNS(C)(=O)=O.
What is the InChIKey of 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is PXCSMVMLGZESGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S/c1-4-13(7-8(2)9(14)15)10(16)11-5-6-12-19(3,17)18/h8,12H,4-7H2,1-3H3,(H,11,16)(H,14,15).
What are the key properties of 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 295.36 g/mol, XLogP of -0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).