2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid

C22H23ClN4O12 — CID 88625896

IUPAC2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-].O=C(O)CN(CC(=O)O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O6.C11H12N2O6/c12-8-2-1-7(9(3-8)14(19)20)4-13(5-10(15)16)6-11(17)18;14-10(15)6-12(7-11(16)17)5-8-2-1-3-9(4-8)13(18)19/h1-3H,4-6H2,(H,15,16)(H,17,18);1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyVSOZFPSSJNUINZ-UHFFFAOYSA-N
MW570.90 g/mol
LogP1.79
Rot. Bonds14

About 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid (PubChem CID 88625896) has the molecular formula C22H23ClN4O12 and a molecular weight of 570.90 g/mol. Its IUPAC name is 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
PubChem CID88625896
Molecular FormulaC22H23ClN4O12
Molecular Weight570.90 g/mol
Exact Mass570.10
IUPAC Name2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-].O=C(O)CN(CC(=O)O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O6.C11H12N2O6/c12-8-2-1-7(9(3-8)14(19)20)4-13(5-10(15)16)6-11(17)18;14-10(15)6-12(7-11(16)17)5-8-2-1-3-9(4-8)13(18)19/h1-3H,4-6H2,(H,15,16)(H,17,18);1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyVSOZFPSSJNUINZ-UHFFFAOYSA-N
XLogP1.79
TPSA241.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.90
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 62101944
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2,4-dichloro-N-[(3-nitrophenyl)methyl]-N-phenylbenzamide
CID 19164974
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid (CID 88625896) is 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-].O=C(O)CN(CC(=O)O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is VSOZFPSSJNUINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6.C11H12N2O6/c12-8-2-1-7(9(3-8)14(19)20)4-13(5-10(15)16)6-11(17)18;14-10(15)6-12(7-11(16)17)5-8-2-1-3-9(4-8)13(18)19/h1-3H,4-6H2,(H,15,16)(H,17,18);1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 570.90 g/mol, XLogP of 1.79, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 88625896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).