3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid

C14H17F2NO3 — CID 119207310

IUPAC3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO3/c1-9(2)17(6-5-14(19)20)13(18)8-10-7-11(15)3-4-12(10)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyBRRMIDXEJUSBJS-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.22
Rot. Bonds6

About 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207310) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID119207310
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO3/c1-9(2)17(6-5-14(19)20)13(18)8-10-7-11(15)3-4-12(10)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyBRRMIDXEJUSBJS-UHFFFAOYSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(2-fluorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60830925
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
3-[[2-fluoro-4-(4-fluorophenyl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206988
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid
CID 119206164
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]-propan-2-ylamino]propanoic acid
CID 119207545

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid (CID 119207310) is 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is BRRMIDXEJUSBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-9(2)17(6-5-14(19)20)13(18)8-10-7-11(15)3-4-12(10)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).