2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid

C14H20N2O5 — CID 62639198

IUPAC2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCOc1ccc(CNC(=O)N(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C14H20N2O5/c1-9(13(17)18)16(2)14(19)15-8-10-5-6-11(20-3)12(7-10)21-4/h5-7,9H,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyBUKUFLMIOJMAGA-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.32
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid

2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 62639198) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID62639198
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCOc1ccc(CNC(=O)N(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C14H20N2O5/c1-9(13(17)18)16(2)14(19)15-8-10-5-6-11(20-3)12(7-10)21-4/h5-7,9H,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyBUKUFLMIOJMAGA-UHFFFAOYSA-N
XLogP1.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52510628
2-[(3,4-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62637175
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid (CID 62639198) is 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid is COc1ccc(CNC(=O)N(C)C(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is BUKUFLMIOJMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(13(17)18)16(2)14(19)15-8-10-5-6-11(20-3)12(7-10)21-4/h5-7,9H,8H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid?
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62639198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).