3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid

C12H22N2O6 — CID 103159933

IUPAC3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCC1(OC)CCOC1)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-18-9(5-10(15)16)6-13-11(17)14-7-12(19-2)3-4-20-8-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyRXJYRPGDMKHKJY-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.42
Rot. Bonds8

About 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid

3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 103159933) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID103159933
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCC1(OC)CCOC1)CC(=O)O
InChIInChI=1S/C12H22N2O6/c1-18-9(5-10(15)16)6-13-11(17)14-7-12(19-2)3-4-20-8-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyRXJYRPGDMKHKJY-UHFFFAOYSA-N
XLogP-0.42
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Hydroxy-3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 66002252
4-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 105918913
2-Methylbutan-2-yl 3-hydroxy-4-(methylcarbamoylamino)butanoate
CID 134215846
Butan-2-yl 3-hydroxy-4-(methylcarbamoylamino)butanoate
CID 134215851
2-Methylbutan-2-yl 3-hydroxy-4-(iodocarbamoylamino)butanoate
CID 139309945
1-[2-(2-Methoxyethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 55151011
4-[1,4-Dioxan-2-ylmethylcarbamoyl(methyl)amino]butanoic acid
CID 61023318
3-Hydroxy-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823844
3-[(4-Ethoxy-4-oxobutyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64893914
4-[(2-Ethoxy-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000814
4-[[Ethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66000820
3-Hydroxy-4-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 66000827

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid (CID 103159933) is 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid is COC(CNC(=O)NCC1(OC)CCOC1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is RXJYRPGDMKHKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-18-9(5-10(15)16)6-13-11(17)14-7-12(19-2)3-4-20-8-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid?
3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 290.32 g/mol, XLogP of -0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103159933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).