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

C11H22N2O4 — CID 54998108

IUPAC3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid
SMILESCCC(CC)N(CCO)C(=O)NCCC(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-9(4-2)13(7-8-14)11(17)12-6-5-10(15)16/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyVLUKUFNMQOHXFW-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.65
Rot. Bonds8

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

3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid (PubChem CID 54998108) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid
PubChem CID54998108
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid
SMILESCCC(CC)N(CCO)C(=O)NCCC(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-9(4-2)13(7-8-14)11(17)12-6-5-10(15)16/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyVLUKUFNMQOHXFW-UHFFFAOYSA-N
XLogP0.65
TPSA89.87 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 ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833356
3-[2-(2,2-Difluoroethoxy)ethylcarbamoyl-propan-2-ylamino]propanoic acid
CID 105918879
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylbutanoic acid
CID 107481647
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 107481720
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]propanoic acid
CID 107481744
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 107481832
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 107481965
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 107482004
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]pentanoic acid
CID 113964624
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbutanoic acid
CID 113964641
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 113964658
3-[[2-Methylpropyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 23588192

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid (CID 54998108) is 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid is CCC(CC)N(CCO)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid?
The InChIKey is VLUKUFNMQOHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-9(4-2)13(7-8-14)11(17)12-6-5-10(15)16/h9,14H,3-8H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid?
3-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.65, 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]propanoic acid is sourced from PubChem (CID 54998108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).