3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid

C13H26N2O4 — CID 55002742

IUPAC3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)N(CCOC)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-11(6-2)15(7-8-19-4)13(18)14-10(3)9-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyBNABCIMSEIRNRC-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.70
Rot. Bonds9

About 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid

3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid (PubChem CID 55002742) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
PubChem CID55002742
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)N(CCOC)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-11(6-2)15(7-8-19-4)13(18)14-10(3)9-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyBNABCIMSEIRNRC-UHFFFAOYSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid (CID 55002742) is 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid is CCC(CC)N(CCOC)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The InChIKey is BNABCIMSEIRNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-11(6-2)15(7-8-19-4)13(18)14-10(3)9-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55002742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).