methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate

C11H22N2O5S — CID 54873448

IUPACmethyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C11H22N2O5S/c1-8(11(15)18-3)7-13(2)10(14)9(12)5-6-19(4,16)17/h8-9H,5-7,12H2,1-4H3
InChIKeyOQGAAISVCXMOQQ-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.98
Rot. Bonds7

About methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate

methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate (PubChem CID 54873448) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate
PubChem CID54873448
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C11H22N2O5S/c1-8(11(15)18-3)7-13(2)10(14)9(12)5-6-19(4,16)17/h8-9H,5-7,12H2,1-4H3
InChIKeyOQGAAISVCXMOQQ-UHFFFAOYSA-N
XLogP-0.98
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(2S)-2-aminobutanoyl]-methylamino]-2-methylpropanoate
CID 79024253
2-amino-N-methyl-4-methylsulfonyl-N-propylbutanamide
CID 43271338
2-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-methylsulfonylbutanamide
CID 60947484
2-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-4-methylsulfonylbutanamide
CID 103827599
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
2-amino-N,N-bis(3-methylbutyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119955717
(2S)-2-amino-N-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 107570108
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
CID 62638917
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbutanamide
CID 113475611
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]-2-methylpropanoate
CID 55008307
2-amino-N,4-dimethyl-N-(2-methylsulfonylethyl)pentanamide
CID 79858881
ethyl 2-[(2-amino-4-methylsulfonylbutanoyl)-(2-methylpropyl)amino]acetate
CID 60947867

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate (CID 54873448) is methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate?
The InChIKey is OQGAAISVCXMOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-8(11(15)18-3)7-13(2)10(14)9(12)5-6-19(4,16)17/h8-9H,5-7,12H2,1-4H3.
What are the key properties of methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate?
methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate has a molecular weight of 294.37 g/mol, XLogP of -0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 54873448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).