2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid

C11H11ClFNO4 — CID 114866921

IUPAC2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C11H11ClFNO4/c12-8-1-2-9(13)7(3-8)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyPPFOVRPTRRXWQU-UHFFFAOYSA-N
MW275.66 g/mol
LogP1.45
Rot. Bonds6

About 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid (PubChem CID 114866921) has the molecular formula C11H11ClFNO4 and a molecular weight of 275.66 g/mol. Its IUPAC name is 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
PubChem CID114866921
Molecular FormulaC11H11ClFNO4
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C11H11ClFNO4/c12-8-1-2-9(13)7(3-8)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyPPFOVRPTRRXWQU-UHFFFAOYSA-N
XLogP1.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440793
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426116
[(5-chloro-2-fluorophenyl)methyl-methylamino]methanol
CID 115229181
2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid (CID 114866921) is 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is PPFOVRPTRRXWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO4/c12-8-1-2-9(13)7(3-8)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 275.66 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 114866921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).