2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid

C14H20N2O4 — CID 108881262

IUPAC2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
SMILESCc1ccc(OCCCNC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-10-4-6-12(7-5-10)20-9-3-8-15-14(19)16-11(2)13(17)18/h4-7,11H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUKFCUGQLBOOCHE-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.54
Rot. Bonds7

About 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid

2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid (PubChem CID 108881262) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
PubChem CID108881262
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
SMILESCc1ccc(OCCCNC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-10-4-6-12(7-5-10)20-9-3-8-15-14(19)16-11(2)13(17)18/h4-7,11H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUKFCUGQLBOOCHE-UHFFFAOYSA-N
XLogP1.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.54
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-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
1-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881485
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
1-ethyl-3-[2-(4-methylphenoxy)ethyl]urea
CID 47103272
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
1-[3-(4-methylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108881273
1-[3-(4-methylphenoxy)propyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108881373
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid (CID 108881262) is 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid is Cc1ccc(OCCCNC(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid?
The InChIKey is UKFCUGQLBOOCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-4-6-12(7-5-10)20-9-3-8-15-14(19)16-11(2)13(17)18/h4-7,11H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid?
2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 108881262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).