3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid

C11H22N2O4 — CID 103158242

IUPAC3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C11H22N2O4/c1-4-8(5-2)13-11(16)12-7-9(17-3)6-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyWBMXBERUJKBGED-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.96
Rot. Bonds8

About 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid

3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid (PubChem CID 103158242) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
PubChem CID103158242
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C11H22N2O4/c1-4-8(5-2)13-11(16)12-7-9(17-3)6-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyWBMXBERUJKBGED-UHFFFAOYSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
CID 103159154
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
3-methoxy-4-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 103159952
3-ethoxy-4-(hex-5-yn-3-ylcarbamoylamino)butanoic acid
CID 114227211
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931
3-methoxy-4-[(1-methylcyclopropyl)carbamoylamino]butanoic acid
CID 103159981
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 114168133
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid (CID 103158242) is 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid is CCC(CC)NC(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is WBMXBERUJKBGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-8(5-2)13-11(16)12-7-9(17-3)6-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid?
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103158242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).