3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid

C16H21F2NO4 — CID 119190739

IUPAC3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C16H21F2NO4/c1-11(2)10-19(8-7-15(21)22)14(20)9-12-5-3-4-6-13(12)23-16(17)18/h3-6,11,16H,7-10H2,1-2H3,(H,21,22)
InChIKeyDEFVPXGUHLAWAO-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.79
Rot. Bonds9

About 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190739) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190739
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C16H21F2NO4/c1-11(2)10-19(8-7-15(21)22)14(20)9-12-5-3-4-6-13(12)23-16(17)18/h3-6,11,16H,7-10H2,1-2H3,(H,21,22)
InChIKeyDEFVPXGUHLAWAO-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
3-[[2-(3,4-dimethoxyphenyl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190485
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107
2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119225812
N-(3-amino-4-methylpentyl)-2-[2-(difluoromethoxy)phenyl]-N-methylacetamide
CID 119659145
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747
(2S)-2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361873
5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
CID 62965388
3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid (CID 119190739) is 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)Cc1ccccc1OC(F)F.
What is the InChIKey of 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is DEFVPXGUHLAWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-11(2)10-19(8-7-15(21)22)14(20)9-12-5-3-4-6-13(12)23-16(17)18/h3-6,11,16H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(difluoromethoxy)phenyl]acetyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).