4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid

C16H24N2O4 — CID 122001770

IUPAC4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)c1ccccc1OCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C16H24N2O4/c1-12(2)13-6-3-4-7-14(13)22-11-10-18-16(21)17-9-5-8-15(19)20/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeySPGJQHMVEFGAAR-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.35
Rot. Bonds9

About 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid

4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 122001770) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid
PubChem CID122001770
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)c1ccccc1OCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C16H24N2O4/c1-12(2)13-6-3-4-7-14(13)22-11-10-18-16(21)17-9-5-8-15(19)20/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeySPGJQHMVEFGAAR-UHFFFAOYSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.35
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

1-[3-(dimethylamino)propyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972198
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 111435144
1-[(2-methoxyphenyl)methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972214
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972191
1-(2-fluorophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972279
1-(4-ethoxyphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972292
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269
2-amino-3-methyl-N-[2-(2-propan-2-ylphenoxy)ethyl]pentanamide
CID 119784411
1-(3,4-difluorophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972335
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972233
1-[[(3S)-oxolan-3-yl]methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 95622093
1-[3-(2-chlorophenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108883342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid (CID 122001770) is 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid is CC(C)c1ccccc1OCCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is SPGJQHMVEFGAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12(2)13-6-3-4-7-14(13)22-11-10-18-16(21)17-9-5-8-15(19)20/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid?
4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-propan-2-ylphenoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122001770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).