2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H18N2O6 — CID 53445049

IUPAC2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)10(12(17)18)11(15)8-4-6-9(7-5-8)16(20)21/h4-7,10-11H,15H2,1-3H3,(H,17,18)
InChIKeyQRUPBKGRAKXQHT-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.64
Rot. Bonds5

About 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 53445049) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID53445049
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)10(12(17)18)11(15)8-4-6-9(7-5-8)16(20)21/h4-7,10-11H,15H2,1-3H3,(H,17,18)
InChIKeyQRUPBKGRAKXQHT-UHFFFAOYSA-N
XLogP1.64
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
CID 174570665
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 53445049) is 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is QRUPBKGRAKXQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)10(12(17)18)11(15)8-4-6-9(7-5-8)16(20)21/h4-7,10-11H,15H2,1-3H3,(H,17,18).
What are the key properties of 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 53445049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).