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

C12H24N2O4 — CID 54998207

IUPAC3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)N(CCO)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-10(5-2)14(6-7-15)12(18)13-9(3)8-11(16)17/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyNGPUHPKDTQNCNY-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.04
Rot. Bonds8

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

3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid (PubChem CID 54998207) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
PubChem CID54998207
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)N(CCO)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-10(5-2)14(6-7-15)12(18)13-9(3)8-11(16)17/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyNGPUHPKDTQNCNY-UHFFFAOYSA-N
XLogP1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid (CID 54998207) is 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid is CCC(CC)N(CCO)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The InChIKey is NGPUHPKDTQNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-10(5-2)14(6-7-15)12(18)13-9(3)8-11(16)17/h9-10,15H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 54998207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).