3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid

C12H24N2O4 — CID 104763831

IUPAC3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)NCCOC(C)C
InChIInChI=1S/C12H24N2O4/c1-4-5-10(8-11(15)16)14-12(17)13-6-7-18-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyOWSNRMXVCHGBPS-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.35
Rot. Bonds9

About 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid

3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid (PubChem CID 104763831) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid
PubChem CID104763831
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)NCCOC(C)C
InChIInChI=1S/C12H24N2O4/c1-4-5-10(8-11(15)16)14-12(17)13-6-7-18-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyOWSNRMXVCHGBPS-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid
CID 104763805
1-(1-methoxypentan-2-yl)-3-propylurea
CID 116656269
2-cyclopropyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763656
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)butanoic acid
CID 104762323
1-heptan-4-yl-3-pentylurea
CID 123857321
1-butyl-3-hexan-3-ylurea
CID 115596662
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
2-carbamothioyl-N-(2-propan-2-yloxyethyl)pentanamide
CID 104761692
ethane;1-ethyl-3-heptan-4-ylurea;2-methylpropane
CID 178008205
3-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 114186675
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid?
The IUPAC name of 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid (CID 104763831) is 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid is CCCC(CC(=O)O)NC(=O)NCCOC(C)C.
What is the InChIKey of 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid?
The InChIKey is OWSNRMXVCHGBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-5-10(8-11(15)16)14-12(17)13-6-7-18-9(2)3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid?
3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 104763831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).