3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid

C13H18N2O4 — CID 81083727

IUPAC3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCOCC(NC(=O)N(C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9-4-6-10(7-5-9)15(2)13(18)14-11(8-19-3)12(16)17/h4-7,11H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQPMBUCGZUKOSPD-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.24
Rot. Bonds5

About 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid

3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 81083727) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
PubChem CID81083727
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCOCC(NC(=O)N(C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9-4-6-10(7-5-9)15(2)13(18)14-11(8-19-3)12(16)17/h4-7,11H,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQPMBUCGZUKOSPD-UHFFFAOYSA-N
XLogP1.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81085632
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
CID 107736952
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
4-methoxy-2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 62480404
3-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 81086301
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid (CID 81083727) is 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid is COCC(NC(=O)N(C)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is QPMBUCGZUKOSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-4-6-10(7-5-9)15(2)13(18)14-11(8-19-3)12(16)17/h4-7,11H,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid?
3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 81083727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).