2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid

C13H18FNO2 — CID 65057333

IUPAC2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2/c1-9(2)15(8-13(16)17)10(3)11-5-4-6-12(14)7-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyVZEURPSAXMOBBY-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.68
Rot. Bonds5

About 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid

2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid (PubChem CID 65057333) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
PubChem CID65057333
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2/c1-9(2)15(8-13(16)17)10(3)11-5-4-6-12(14)7-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyVZEURPSAXMOBBY-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
2-[2-(3-fluorophenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198714
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
CID 84757516
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
CID 65056307
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270
2-[2-[di(propan-2-yl)amino]ethylamino]-1-(3-fluorophenyl)ethanol
CID 60898398
3-[ethyl-[3-(3-fluorophenyl)butanoyl]amino]propanoic acid
CID 119190914
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid (CID 65057333) is 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(C)c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
The InChIKey is VZEURPSAXMOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)15(8-13(16)17)10(3)11-5-4-6-12(14)7-11/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid?
2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid has a molecular weight of 239.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65057333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).