2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid

C14H20N2O4 — CID 81085632

IUPAC2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N(C)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9-5-10(2)7-11(6-9)16(3)14(19)15-12(8-20-4)13(17)18/h5-7,12H,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyPQSFMNKFXLZPIX-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.55
Rot. Bonds5

About 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid

2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid (PubChem CID 81085632) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid
PubChem CID81085632
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N(C)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9-5-10(2)7-11(6-9)16(3)14(19)15-12(8-20-4)13(17)18/h5-7,12H,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyPQSFMNKFXLZPIX-UHFFFAOYSA-N
XLogP1.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 81083727
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62002126
(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145950
3-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 81086301
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766
2-(dipropylcarbamoylamino)-3-methoxypropanoic acid
CID 81084585
3-methoxy-2-[[methyl(pentan-2-yl)carbamoyl]amino]propanoic acid
CID 81083904
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
(2R)-3-hydroxy-2-[[(3-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 80757234
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331
2-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081493
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
CID 107584256

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid (CID 81085632) is 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)N(C)c1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid?
The InChIKey is PQSFMNKFXLZPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-5-10(2)7-11(6-9)16(3)14(19)15-12(8-20-4)13(17)18/h5-7,12H,8H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid?
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81085632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).