3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid

C16H24N2O4 — CID 122012189

IUPAC3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
SMILESCc1cccc(OCCCNC(=O)N(C)CCC(=O)O)c1C
InChIInChI=1S/C16H24N2O4/c1-12-6-4-7-14(13(12)2)22-11-5-9-17-16(21)18(3)10-8-15(19)20/h4,6-7H,5,8-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyOACSCOHYBYYOCU-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.19
Rot. Bonds8

About 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid

3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid (PubChem CID 122012189) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
PubChem CID122012189
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
SMILESCc1cccc(OCCCNC(=O)N(C)CCC(=O)O)c1C
InChIInChI=1S/C16H24N2O4/c1-12-6-4-7-14(13(12)2)22-11-5-9-17-16(21)18(3)10-8-15(19)20/h4,6-7H,5,8-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyOACSCOHYBYYOCU-UHFFFAOYSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[3-(2-methylphenoxy)propyl]-1-phenylurea
CID 108883830
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
CID 112973846
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
ethyl N-[2-(2,3-dimethylphenoxy)ethyl]carbamate
CID 113100948
2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
CID 61022363
1,1-bis(2-hydroxyethyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883758
4-(2,3-dimethylphenoxy)butanehydrazide
CID 63574436
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133165887
3-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]-1-methyl-1-phenylurea
CID 54217764
N-(2,6-dimethylphenyl)-2-[2-(2-methoxyphenoxy)ethylcarbamoyl-methylamino]acetamide
CID 27535607

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid (CID 122012189) is 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid is Cc1cccc(OCCCNC(=O)N(C)CCC(=O)O)c1C.
What is the InChIKey of 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid?
The InChIKey is OACSCOHYBYYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12-6-4-7-14(13(12)2)22-11-5-9-17-16(21)18(3)10-8-15(19)20/h4,6-7H,5,8-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid?
3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).