2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid

C13H17NO6 — CID 82344855

IUPAC2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(C(NC(C)C(=O)O)C(=O)O)cc1OC
InChIInChI=1S/C13H17NO6/c1-7(12(15)16)14-11(13(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-7,11,14H,1-3H3,(H,15,16)(H,17,18)
InChIKeyNMMPDLDUJPCGHX-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.89
Rot. Bonds7

About 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid

2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid (PubChem CID 82344855) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
PubChem CID82344855
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(C(NC(C)C(=O)O)C(=O)O)cc1OC
InChIInChI=1S/C13H17NO6/c1-7(12(15)16)14-11(13(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-7,11,14H,1-3H3,(H,15,16)(H,17,18)
InChIKeyNMMPDLDUJPCGHX-UHFFFAOYSA-N
XLogP0.89
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
2-anilino-2-(3,4-dimethoxyphenyl)acetamide
CID 61005050
2-acetamido-2-[3-(difluoromethoxy)-4-methoxyphenyl]acetic acid
CID 63702399
2-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 142888646
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
2-(carbamoylamino)-2-(3-methoxy-4-phenylphenyl)acetic acid
CID 54064413

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid (CID 82344855) is 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid is COc1ccc(C(NC(C)C(=O)O)C(=O)O)cc1OC.
What is the InChIKey of 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is NMMPDLDUJPCGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-7(12(15)16)14-11(13(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-7,11,14H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid?
2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).