3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

C15H22N2O4 — CID 82330080

IUPAC3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCNC(=O)CN(Cc1ccc(OC)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11(15(19)20)8-17(10-14(18)16-2)9-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKJJIVDMJKNEAJW-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.96
Rot. Bonds8

About 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 82330080) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID82330080
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCNC(=O)CN(Cc1ccc(OC)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-11(15(19)20)8-17(10-14(18)16-2)9-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKJJIVDMJKNEAJW-UHFFFAOYSA-N
XLogP0.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647
3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
2-methyl-3-[[2-(methylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82330085
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
[[2-(hydroxyamino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]methyl-methylphosphinic acid
CID 142100389
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
3-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62851901
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971
methyl (2R)-3-[benzyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 94819168
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (CID 82330080) is 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is CNC(=O)CN(Cc1ccc(OC)cc1)CC(C)C(=O)O.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is KJJIVDMJKNEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(15(19)20)8-17(10-14(18)16-2)9-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).