3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid

C11H22N2O3S — CID 112662992

IUPAC3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
SMILESCSCC(C)N(C)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-8(5-10(14)15)6-12-11(16)13(3)9(2)7-17-4/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyJKVACDAXXBKGRY-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.49
Rot. Bonds7

About 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid

3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid (PubChem CID 112662992) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
PubChem CID112662992
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
SMILESCSCC(C)N(C)C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-8(5-10(14)15)6-12-11(16)13(3)9(2)7-17-4/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyJKVACDAXXBKGRY-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 81072394
2-[methyl-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]amino]propanoic acid
CID 63959874
2-[[2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 112662995
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 112661372
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]butanoic acid
CID 81068960
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 81069035
3-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]butanoic acid
CID 81069981
2-methyl-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662982

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid (CID 112662992) is 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid is CSCC(C)N(C)C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid?
The InChIKey is JKVACDAXXBKGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-8(5-10(14)15)6-12-11(16)13(3)9(2)7-17-4/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid?
3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 112662992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).