ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate

C13H26N2O5S — CID 60947867

IUPACethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C13H26N2O5S/c1-5-20-12(16)9-15(8-10(2)3)13(17)11(14)6-7-21(4,18)19/h10-11H,5-9,14H2,1-4H3
InChIKeySOASMNSOXQPUQO-UHFFFAOYSA-N
MW322.43 g/mol
LogP-0.20
Rot. Bonds9

About ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate

ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate (PubChem CID 60947867) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate
PubChem CID60947867
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Nameethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C13H26N2O5S/c1-5-20-12(16)9-15(8-10(2)3)13(17)11(14)6-7-21(4,18)19/h10-11H,5-9,14H2,1-4H3
InChIKeySOASMNSOXQPUQO-UHFFFAOYSA-N
XLogP-0.20
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(2R)-2-amino-4-methylpentanoyl]-(2-methylpropyl)amino]acetate
CID 93371679
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]-(2-methylpropyl)amino]acetate
CID 79013313
2-amino-N,N-bis(3-methylbutyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119955717
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide
CID 54873679
ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]-(2-methylpropyl)amino]acetate
CID 65227189
2-amino-N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)pentanamide;hydrochloride
CID 119292364
ethyl 2-[ethyl(4-methylpentanoyl)amino]acetate
CID 61012376
2-amino-N-(2-ethoxyethyl)-N-ethyl-4-methylsulfonylbutanamide
CID 63690929
ethyl 2-[3-aminopropanoyl(2-methylpropyl)amino]acetate
CID 60947748
ethyl 2-[2-methylpropyl(sulfamoyl)amino]acetate
CID 112685988
ethyl 2-[2-methylpropyl-(2-propan-2-yloxyacetyl)amino]acetate
CID 112687244
2-amino-N-(2-amino-2-oxoethyl)-5-methoxy-N-(2-methylpropyl)pentanamide
CID 81088046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate (CID 60947867) is ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate?
The InChIKey is SOASMNSOXQPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-5-20-12(16)9-15(8-10(2)3)13(17)11(14)6-7-21(4,18)19/h10-11H,5-9,14H2,1-4H3.
What are the key properties of ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate?
ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate has a molecular weight of 322.43 g/mol, XLogP of -0.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 60947867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).