3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid

C14H20N2O5 — CID 122002229

IUPAC3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
SMILESCCOc1cc(CNC(=O)NCCC(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O5/c1-3-21-12-8-10(4-5-11(12)20-2)9-16-14(19)15-7-6-13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUXWDWDXJTOUOTK-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.37
Rot. Bonds8

About 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid

3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 122002229) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
PubChem CID122002229
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
SMILESCCOc1cc(CNC(=O)NCCC(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O5/c1-3-21-12-8-10(4-5-11(12)20-2)9-16-14(19)15-7-6-13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUXWDWDXJTOUOTK-UHFFFAOYSA-N
XLogP1.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
2-(3-ethoxy-4-methoxyphenyl)ethylcarbamic acid
CID 16638088
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543
1-[(3,4-diethoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 100747631
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
2-(4-aminophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 119781593
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108891767

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid (CID 122002229) is 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid is CCOc1cc(CNC(=O)NCCC(=O)O)ccc1OC.
What is the InChIKey of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is UXWDWDXJTOUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-21-12-8-10(4-5-11(12)20-2)9-16-14(19)15-7-6-13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid?
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122002229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).