2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid

C13H16N2O6 — CID 104783267

IUPAC2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H16N2O6/c1-8(2)14(7-12(16)17)13(18)10-5-4-9(15(19)20)6-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyTXDIBCKTGCUYAS-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.54
Rot. Bonds6

About 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid

2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 104783267) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
PubChem CID104783267
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H16N2O6/c1-8(2)14(7-12(16)17)13(18)10-5-4-9(15(19)20)6-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyTXDIBCKTGCUYAS-UHFFFAOYSA-N
XLogP1.54
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
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-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
N-(2-bromopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 113452723
methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 61062540
2-methoxy-4-nitrobenzoate
CID 6995516
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783706
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
2-[(2-hydroxy-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 60832023

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid (CID 104783267) is 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid is COc1cc([N+](=O)[O-])ccc1C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is TXDIBCKTGCUYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(2)14(7-12(16)17)13(18)10-5-4-9(15(19)20)6-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid?
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 104783267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).