4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid

C9H17NO3S — CID 112555224

IUPAC4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCSCC(C)N(C)C(=O)CCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-7(6-14-3)10(2)8(11)4-5-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyAXDLIKFJHKLLPD-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.06
Rot. Bonds6

About 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid

4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 112555224) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
PubChem CID112555224
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCSCC(C)N(C)C(=O)CCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-7(6-14-3)10(2)8(11)4-5-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyAXDLIKFJHKLLPD-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 112661372
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-propan-2-ylamino]acetic acid
CID 112662894
N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692053
3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662932
(3S)-3-amino-N-methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-3-phenylpropanamide
CID 99601037
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
CID 112661582
3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662992
2-[[2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 112662995
5-[1-methoxypropan-2-yl(methyl)amino]-5-oxopentanoic acid
CID 60949459
2-methyl-3-[methyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662858
butanedioic acid;1-(dimethylamino)ethanol
CID 87203618
2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 115985474

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid (CID 112555224) is 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid is CSCC(C)N(C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is AXDLIKFJHKLLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(6-14-3)10(2)8(11)4-5-9(12)13/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid?
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 112555224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).