methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate

C8H16N2O5S — CID 60914301

IUPACmethyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C8H16N2O5S/c1-15-7(11)5-10-8(12)6(9)3-4-16(2,13)14/h6H,3-5,9H2,1-2H3,(H,10,12)
InChIKeyABYVJBUILYYLAA-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.96
Rot. Bonds6

About methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate

methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate (PubChem CID 60914301) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
PubChem CID60914301
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C8H16N2O5S/c1-15-7(11)5-10-8(12)6(9)3-4-16(2,13)14/h6H,3-5,9H2,1-2H3,(H,10,12)
InChIKeyABYVJBUILYYLAA-UHFFFAOYSA-N
XLogP-1.96
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
2-amino-N-(2-methoxypropyl)-4-methylsulfonylbutanamide
CID 102694855
2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
CID 113307979
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
2-amino-N-(2,3-dihydroxypropyl)-4-methylsulfonylbutanamide
CID 66168706
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylsulfonylbutanamide
CID 43098583
2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957267
methyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115582753
methyl 2-(3-methylsulfonylpropanoylamino)acetate
CID 43623270
2-amino-N-[2-(dimethylamino)propyl]-4-methylsulfonylbutanamide
CID 54913489
2-amino-N-(4-hydroxy-2-methylbutyl)-4-methylsulfonylbutanamide
CID 66091622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate?
The IUPAC name of methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate (CID 60914301) is methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate is COC(=O)CNC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate?
The InChIKey is ABYVJBUILYYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-15-7(11)5-10-8(12)6(9)3-4-16(2,13)14/h6H,3-5,9H2,1-2H3,(H,10,12).
What are the key properties of methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate?
methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate has a molecular weight of 252.29 g/mol, XLogP of -1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate is sourced from PubChem (CID 60914301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).