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

C14H18N2O6 — CID 70416180

IUPAC2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(N)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-13(2,3)22-12(19)14(15,11(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7H,8,15H2,1-3H3,(H,17,18)
InChIKeyDVNSBCVVONALQZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.26
Rot. Bonds5

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

2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid (PubChem CID 70416180) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
PubChem CID70416180
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(N)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-13(2,3)22-12(19)14(15,11(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7H,8,15H2,1-3H3,(H,17,18)
InChIKeyDVNSBCVVONALQZ-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid (CID 70416180) is 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(N)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
The InChIKey is DVNSBCVVONALQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-13(2,3)22-12(19)14(15,11(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7H,8,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 70416180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).