3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid

C13H18N2O5 — CID 102536557

IUPAC3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C13H18N2O5/c1-19-11-6-9(7-15-5-4-13(17)18)2-3-10(11)20-8-12(14)16/h2-3,6,15H,4-5,7-8H2,1H3,(H2,14,16)(H,17,18)
InChIKeyDZSWCYISEPPAGW-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.12
Rot. Bonds9

About 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid

3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid (PubChem CID 102536557) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
PubChem CID102536557
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C13H18N2O5/c1-19-11-6-9(7-15-5-4-13(17)18)2-3-10(11)20-8-12(14)16/h2-3,6,15H,4-5,7-8H2,1H3,(H2,14,16)(H,17,18)
InChIKeyDZSWCYISEPPAGW-UHFFFAOYSA-N
XLogP0.12
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290875
2-[4-(butylaminomethyl)-2-methoxyphenoxy]acetamide;hydrochloride
CID 17289414
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
2-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17209258
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
2-[4-[[(3,5-dimethylphenyl)methylamino]methyl]-2-methoxyphenoxy]acetamide
CID 56820860
2-[2-methoxy-4-[(prop-2-ynylamino)methyl]phenoxy]acetamide
CID 94074154
2-[2-methoxy-4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17207216
2-[4-[(iodoamino)methyl]-2-methoxyphenoxy]acetamide
CID 129301598
2-[4-(anilinomethyl)-2-methoxyphenoxy]acetamide
CID 961527
2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide chloride
CID 21233673
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid (CID 102536557) is 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid is COc1cc(CNCCC(=O)O)ccc1OCC(N)=O.
What is the InChIKey of 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is DZSWCYISEPPAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-11-6-9(7-15-5-4-13(17)18)2-3-10(11)20-8-12(14)16/h2-3,6,15H,4-5,7-8H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 102536557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).