3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid

C15H21FN2O5 — CID 122002190

IUPAC3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
SMILESCOc1cc(F)c(C(C)NC(=O)N(C)CCC(=O)O)cc1OC
InChIInChI=1S/C15H21FN2O5/c1-9(17-15(21)18(2)6-5-14(19)20)10-7-12(22-3)13(23-4)8-11(10)16/h7-9H,5-6H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyXIXLBEQDYCUEDI-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.02
Rot. Bonds7

About 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid

3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid (PubChem CID 122002190) has the molecular formula C15H21FN2O5 and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
PubChem CID122002190
Molecular FormulaC15H21FN2O5
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Name3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
SMILESCOc1cc(F)c(C(C)NC(=O)N(C)CCC(=O)O)cc1OC
InChIInChI=1S/C15H21FN2O5/c1-9(17-15(21)18(2)6-5-14(19)20)10-7-12(22-3)13(23-4)8-11(10)16/h7-9H,5-6H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyXIXLBEQDYCUEDI-UHFFFAOYSA-N
XLogP2.02
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]butanamide
CID 119324659
3-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122010888
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
3-[methyl-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013272
(Z)-N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-methylpent-2-enamide
CID 95967414
2,2,3,3-tetrafluoro-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]propanamide
CID 122146702
2-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]pentanamide
CID 119324653
5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129466504
methyl N-[1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 102557200
methyl N-[1-[[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 99808014
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119324647

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid (CID 122002190) is 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid is COc1cc(F)c(C(C)NC(=O)N(C)CCC(=O)O)cc1OC.
What is the InChIKey of 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid?
The InChIKey is XIXLBEQDYCUEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5/c1-9(17-15(21)18(2)6-5-14(19)20)10-7-12(22-3)13(23-4)8-11(10)16/h7-9H,5-6H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid?
3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid has a molecular weight of 328.34 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).