2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid

C11H22N2O4S — CID 113490727

IUPAC2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCCC(C)S(C)=O
InChIInChI=1S/C11H22N2O4S/c1-8(2)13(7-10(14)15)11(16)12-6-5-9(3)18(4)17/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyVGOOWZQJXRKSQD-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.65
Rot. Bonds7

About 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid

2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 113490727) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID113490727
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCCC(C)S(C)=O
InChIInChI=1S/C11H22N2O4S/c1-8(2)13(7-10(14)15)11(16)12-6-5-9(3)18(4)17/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyVGOOWZQJXRKSQD-UHFFFAOYSA-N
XLogP0.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
CID 116644748
2-[butan-2-yl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184230
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114134222
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114469269
2-[propan-2-yl(3-pyrrolidin-1-ylpropylcarbamoyl)amino]acetic acid
CID 62992655
(2S)-4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839189
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
CID 113490718

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid (CID 113490727) is 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)NCCC(C)S(C)=O.
What is the InChIKey of 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is VGOOWZQJXRKSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-8(2)13(7-10(14)15)11(16)12-6-5-9(3)18(4)17/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 278.37 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 113490727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).