3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid

C11H22N2O4 — CID 81085452

IUPAC3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
SMILESCCC(NC(=O)NC(COC)C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-5-8(7(2)3)12-11(16)13-9(6-17-4)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyNCZYZQJKQQMGGK-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.82
Rot. Bonds7

About 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid

3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid (PubChem CID 81085452) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
PubChem CID81085452
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
SMILESCCC(NC(=O)NC(COC)C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-5-8(7(2)3)12-11(16)13-9(6-17-4)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyNCZYZQJKQQMGGK-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084433
(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048667
(2R)-2-(2-methylpentan-3-ylcarbamoylamino)pentanoic acid
CID 107566471
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 107826796
(2R)-4-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 107828128
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81085433
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid (CID 81085452) is 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid is CCC(NC(=O)NC(COC)C(=O)O)C(C)C.
What is the InChIKey of 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid?
The InChIKey is NCZYZQJKQQMGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-5-8(7(2)3)12-11(16)13-9(6-17-4)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid?
3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 81085452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).