3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid

C10H20N2O4S — CID 112662945

IUPAC3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
SMILESCOCC(NC(=O)N(C)C(C)CSC)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-7(6-17-4)12(2)10(15)11-8(5-16-3)9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyFVRRUVFVUOSZQO-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.48
Rot. Bonds7

About 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid

3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 112662945) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID112662945
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
SMILESCOCC(NC(=O)N(C)C(C)CSC)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-7(6-17-4)12(2)10(15)11-8(5-16-3)9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyFVRRUVFVUOSZQO-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[[methyl(pentan-2-yl)carbamoyl]amino]propanoic acid
CID 81083904
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081870
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086122
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61452729
4-methoxy-2-[[methyl(pentan-2-yl)carbamoyl]amino]butanoic acid
CID 62480432
3-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 81086301
2-(dipropylcarbamoylamino)-3-methoxypropanoic acid
CID 81084585
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081493

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid (CID 112662945) is 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid is COCC(NC(=O)N(C)C(C)CSC)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is FVRRUVFVUOSZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-7(6-17-4)12(2)10(15)11-8(5-16-3)9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14).
What are the key properties of 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid?
3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 112662945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).