3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H24N2O5 — CID 122002239

IUPAC3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccc1OC
InChIInChI=1S/C16H24N2O5/c1-5-23-14-8-12(6-7-13(14)22-4)9-17-16(21)18(3)10-11(2)15(19)20/h6-8,11H,5,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyGZLAANAVICGFCJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.96
Rot. Bonds8

About 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122002239) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122002239
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccc1OC
InChIInChI=1S/C16H24N2O5/c1-5-23-14-8-12(6-7-13(14)22-4)9-17-16(21)18(3)10-11(2)15(19)20/h6-8,11H,5,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyGZLAANAVICGFCJ-UHFFFAOYSA-N
XLogP1.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-N-ethyl-N-methylacetamide
CID 104923342
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122002239) is 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is CCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccc1OC.
What is the InChIKey of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is GZLAANAVICGFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-23-14-8-12(6-7-13(14)22-4)9-17-16(21)18(3)10-11(2)15(19)20/h6-8,11H,5,9-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 324.38 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122002239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).