2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid

C11H11FN2O4 — CID 110507159

IUPAC2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)/N=C\c1ccc(F)cc1
InChIInChI=1S/C11H11FN2O4/c12-9-3-1-8(2-4-9)5-13-14(6-10(15)16)7-11(17)18/h1-5H,6-7H2,(H,15,16)(H,17,18)/b13-5-
InChIKeyZERGNNNMYUFWPE-ACAGNQJTSA-N
MW254.22 g/mol
LogP0.63
Rot. Bonds6

About 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid

2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid (PubChem CID 110507159) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid
PubChem CID110507159
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)/N=C\c1ccc(F)cc1
InChIInChI=1S/C11H11FN2O4/c12-9-3-1-8(2-4-9)5-13-14(6-10(15)16)7-11(17)18/h1-5H,6-7H2,(H,15,16)(H,17,18)/b13-5-
InChIKeyZERGNNNMYUFWPE-ACAGNQJTSA-N
XLogP0.63
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[(Z)-(3-hydroxyphenyl)methylideneamino]amino]acetic acid
CID 110507165
tert-butyl-[(4-fluorophenyl)methylideneamino]carbamic acid
CID 68662115
2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110506957
N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 176910870
4-[[(4-fluorophenyl)methylidenehydrazinylidene]methyl]phenol
CID 136628037
2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid
CID 110507065
N-[(4-fluorophenyl)methylidene]benzamide
CID 10966224
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
CID 122044061
1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 177447304
4-[(E)-(dibenzylhydrazinylidene)methyl]phenol
CID 135409477

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid (CID 110507159) is 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid is O=C(O)CN(CC(=O)O)/N=C\c1ccc(F)cc1.
What is the InChIKey of 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid?
The InChIKey is ZERGNNNMYUFWPE-ACAGNQJTSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-9-3-1-8(2-4-9)5-13-14(6-10(15)16)7-11(17)18/h1-5H,6-7H2,(H,15,16)(H,17,18)/b13-5-.
What are the key properties of 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid?
2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid has a molecular weight of 254.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid is sourced from PubChem (CID 110507159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).