3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid

C20H24N2O5 — CID 122017744

IUPAC3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
SMILESCN(CCOc1ccc(OCc2ccccc2)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C20H24N2O5/c1-22(20(25)21-12-11-19(23)24)13-14-26-17-7-9-18(10-8-17)27-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)(H,23,24)
InChIKeyMNHSBOBQJPQVTH-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.76
Rot. Bonds10

About 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid

3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid (PubChem CID 122017744) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
PubChem CID122017744
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
SMILESCN(CCOc1ccc(OCc2ccccc2)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C20H24N2O5/c1-22(20(25)21-12-11-19(23)24)13-14-26-17-7-9-18(10-8-17)27-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)(H,23,24)
InChIKeyMNHSBOBQJPQVTH-UHFFFAOYSA-N
XLogP2.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019494
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
CID 122018967
3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
CID 10245009
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
3-[methyl-[2-(3-propoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122007167
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[N-(methylamino)-4-phenylmethoxyanilino]propanoic acid
CID 66645002

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid (CID 122017744) is 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid is CN(CCOc1ccc(OCc2ccccc2)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid?
The InChIKey is MNHSBOBQJPQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-22(20(25)21-12-11-19(23)24)13-14-26-17-7-9-18(10-8-17)27-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid?
3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122017744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).