3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid

C10H20N2O5S — CID 113307979

IUPAC3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-10(2,9(14)15)6-12-8(13)7(11)4-5-18(3,16)17/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyLMQPVFVECBSLPE-UHFFFAOYSA-N
MW280.35 g/mol
LogP-1.02
Rot. Bonds7

About 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid

3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 113307979) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID113307979
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-10(2,9(14)15)6-12-8(13)7(11)4-5-18(3,16)17/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyLMQPVFVECBSLPE-UHFFFAOYSA-N
XLogP-1.02
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminobutanoylamino)-2,2-dimethylpropanoic acid
CID 115427879
2-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylbutanamide
CID 106247844
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957521
3-(2-aminopropanoylamino)-2,2-dimethylpropanoic acid
CID 115427893
methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
CID 60914301
2-amino-N-(2,3-dihydroxypropyl)-4-methylsulfonylbutanamide
CID 66168706
2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957267
2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfonylbutanamide
CID 61248281
2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
2-amino-N-[2-(dimethylamino)propyl]-4-methylsulfonylbutanamide
CID 54913489
2-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957264

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid (CID 113307979) is 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)C(N)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is LMQPVFVECBSLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-10(2,9(14)15)6-12-8(13)7(11)4-5-18(3,16)17/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 280.35 g/mol, XLogP of -1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113307979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).