2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid

C16H24N2O4 — CID 122004108

IUPAC2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(OC(C)CNC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-11-5-7-14(8-6-11)22-13(3)9-17-16(21)18(4)10-12(2)15(19)20/h5-8,12-13H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyPEMFDKPNINPUTP-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.12
Rot. Bonds7

About 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid (PubChem CID 122004108) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
PubChem CID122004108
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(OC(C)CNC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-11-5-7-14(8-6-11)22-13(3)9-17-16(21)18(4)10-12(2)15(19)20/h5-8,12-13H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyPEMFDKPNINPUTP-UHFFFAOYSA-N
XLogP2.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(2-phenoxypropylcarbamoyl)amino]propanoic acid
CID 122002162
3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004022
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
2-methyl-3-[methyl(2-methylbutylcarbamoyl)amino]propanoic acid
CID 62692283
2-methyl-3-[methyl-[(5-methyl-2-pyridinyl)carbamoyl]amino]propanoic acid
CID 122089410
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004907
3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004565
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid (CID 122004108) is 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid is Cc1ccc(OC(C)CNC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid?
The InChIKey is PEMFDKPNINPUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11-5-7-14(8-6-11)22-13(3)9-17-16(21)18(4)10-12(2)15(19)20/h5-8,12-13H,9-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122004108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).