2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid

C12H12N2O7 — CID 175282105

IUPAC2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESCOC(=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N2O7/c1-21-12(18)10(15)13-9(11(16)17)6-7-2-4-8(5-3-7)14(19)20/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyLFKBAUKPPAQTLG-UHFFFAOYSA-N
MW296.24 g/mol
LogP-0.12
Rot. Bonds5

About 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid

2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 175282105) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID175282105
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESCOC(=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N2O7/c1-21-12(18)10(15)13-9(11(16)17)6-7-2-4-8(5-3-7)14(19)20/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyLFKBAUKPPAQTLG-UHFFFAOYSA-N
XLogP-0.12
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid (CID 175282105) is 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid is COC(=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is LFKBAUKPPAQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-21-12(18)10(15)13-9(11(16)17)6-7-2-4-8(5-3-7)14(19)20/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid?
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 296.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 175282105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).