2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid

C12H15FN2O4 — CID 84753712

IUPAC2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
SMILESCN(CC(=O)O)c1cc(CNCC(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O4/c1-15(7-12(18)19)10-4-8(2-3-9(10)13)5-14-6-11(16)17/h2-4,14H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyNXAWPKCNESVLRL-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.52
Rot. Bonds7

About 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid

2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid (PubChem CID 84753712) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
PubChem CID84753712
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
SMILESCN(CC(=O)O)c1cc(CNCC(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O4/c1-15(7-12(18)19)10-4-8(2-3-9(10)13)5-14-6-11(16)17/h2-4,14H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyNXAWPKCNESVLRL-UHFFFAOYSA-N
XLogP0.52
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid
CID 84753724
3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
CID 84753123
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002
2-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]acetic acid
CID 84749434
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
2-[(3-fluoro-4-propan-2-yloxyphenyl)methylamino]acetic acid
CID 98784176
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
ethyl 3-[5-(butylaminomethyl)-2-fluoro-N-methylanilino]propanoate
CID 84753981
2-[2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63058426
4-[2-[[4-fluoro-3-[2-hydroxyethyl(methyl)amino]phenyl]methylamino]ethyl]phenol
CID 84746988
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid (CID 84753712) is 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid is CN(CC(=O)O)c1cc(CNCC(=O)O)ccc1F.
What is the InChIKey of 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid?
The InChIKey is NXAWPKCNESVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-15(7-12(18)19)10-4-8(2-3-9(10)13)5-14-6-11(16)17/h2-4,14H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid?
2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid has a molecular weight of 270.26 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid is sourced from PubChem (CID 84753712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).