3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid

C15H22N2O4 — CID 122006121

IUPAC3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCCOc1cc(C)ccc1CNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-21-13-9-11(2)5-6-12(13)10-16-15(20)17(3)8-7-14(18)19/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWDMYBEFKFVMGIF-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.01
Rot. Bonds7

About 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid

3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122006121) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122006121
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCCOc1cc(C)ccc1CNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-21-13-9-11(2)5-6-12(13)10-16-15(20)17(3)8-7-14(18)19/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWDMYBEFKFVMGIF-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(2-ethoxy-4-methylphenyl)methyl]pentanamide
CID 120563690
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
1-tert-butyl-3-[(2-ethoxy-4-methylphenyl)methyl]urea
CID 136514356
1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120695854
trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402486
3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
CID 122001720
1-ethyl-1-methyl-3-[[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]urea
CID 97055346
3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005901
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012063
3-[(2-ethoxyphenyl)methyl]-1-(3-methoxypropyl)-1-methylurea
CID 86850576
3-amino-N-[(2-ethoxy-4-methylphenyl)methyl]-3-phenylpropanamide
CID 119952264
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid (CID 122006121) is 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid is CCOc1cc(C)ccc1CNC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is WDMYBEFKFVMGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-21-13-9-11(2)5-6-12(13)10-16-15(20)17(3)8-7-14(18)19/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid?
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122006121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).