2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid

C14H21NO5 — CID 82364737

IUPAC2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
SMILESCCOc1ccc(CNC(CO)C(=O)O)cc1OCC
InChIInChI=1S/C14H21NO5/c1-3-19-12-6-5-10(7-13(12)20-4-2)8-15-11(9-16)14(17)18/h5-7,11,15-16H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyHGFWQPUTZQYNGX-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.02
Rot. Bonds9

About 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid

2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid (PubChem CID 82364737) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
PubChem CID82364737
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
SMILESCCOc1ccc(CNC(CO)C(=O)O)cc1OCC
InChIInChI=1S/C14H21NO5/c1-3-19-12-6-5-10(7-13(12)20-4-2)8-15-11(9-16)14(17)18/h5-7,11,15-16H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyHGFWQPUTZQYNGX-UHFFFAOYSA-N
XLogP1.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid (CID 82364737) is 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid is CCOc1ccc(CNC(CO)C(=O)O)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid?
The InChIKey is HGFWQPUTZQYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-19-12-6-5-10(7-13(12)20-4-2)8-15-11(9-16)14(17)18/h5-7,11,15-16H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid?
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82364737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).