3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid

C13H16N2O6 — CID 82319419

IUPAC3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C13H16N2O6/c1-9-2-3-10(15(20)21)8-11(9)14(6-4-12(16)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeySEGHSROGPBZKDA-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.66
Rot. Bonds8

About 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid

3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid (PubChem CID 82319419) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
PubChem CID82319419
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C13H16N2O6/c1-9-2-3-10(15(20)21)8-11(9)14(6-4-12(16)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeySEGHSROGPBZKDA-UHFFFAOYSA-N
XLogP1.66
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.66
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

3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid
CID 82321768
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid (CID 82319419) is 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid is Cc1ccc([N+](=O)[O-])cc1N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid?
The InChIKey is SEGHSROGPBZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-9-2-3-10(15(20)21)8-11(9)14(6-4-12(16)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid?
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid is sourced from PubChem (CID 82319419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).