2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid

C14H20FNO3 — CID 122043954

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCCOc1ccc(CN(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C14H20FNO3/c1-4-19-13-6-5-11(7-12(13)15)8-16(10(2)3)9-14(17)18/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyGLTIKOKVZQYOHM-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.52
Rot. Bonds7

About 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid

2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 122043954) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID122043954
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCCOc1ccc(CN(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C14H20FNO3/c1-4-19-13-6-5-11(7-12(13)15)8-16(10(2)3)9-14(17)18/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyGLTIKOKVZQYOHM-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043970
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
2-[(4-butoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043977
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid (CID 122043954) is 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid is CCOc1ccc(CN(CC(=O)O)C(C)C)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is GLTIKOKVZQYOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-4-19-13-6-5-11(7-12(13)15)8-16(10(2)3)9-14(17)18/h5-7,10H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 269.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122043954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).