2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid

C12H14N2O6 — CID 65065601

IUPAC2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
SMILESCC(c1cccc([N+](=O)[O-])c1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H14N2O6/c1-8(13(6-11(15)16)7-12(17)18)9-3-2-4-10(5-9)14(19)20/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOROPTEDQUQWAIR-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.13
Rot. Bonds7

About 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid

2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid (PubChem CID 65065601) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
PubChem CID65065601
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
SMILESCC(c1cccc([N+](=O)[O-])c1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H14N2O6/c1-8(13(6-11(15)16)7-12(17)18)9-3-2-4-10(5-9)14(19)20/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOROPTEDQUQWAIR-UHFFFAOYSA-N
XLogP1.13
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid (CID 65065601) is 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid is CC(c1cccc([N+](=O)[O-])c1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
The InChIKey is OROPTEDQUQWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-8(13(6-11(15)16)7-12(17)18)9-3-2-4-10(5-9)14(19)20/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid?
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid has a molecular weight of 282.25 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 65065601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).