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

C14H18N4O4 — CID 150375671

IUPAC2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(N)(Cc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C14H18N4O4/c1-13(2,3)22-12(21)14(15,11(19)20)8-9-4-6-10(7-5-9)17-18-16/h4-7H,8,15H2,1-3H3,(H,19,20)
InChIKeyGYQIAOITQMTGPS-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.29
Rot. Bonds5

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

2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 150375671) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID150375671
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(N)(Cc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C14H18N4O4/c1-13(2,3)22-12(21)14(15,11(19)20)8-9-4-6-10(7-5-9)17-18-16/h4-7H,8,15H2,1-3H3,(H,19,20)
InChIKeyGYQIAOITQMTGPS-UHFFFAOYSA-N
XLogP2.29
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
2-amino-2-[(3,5-difluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69297752
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
CID 135300649
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 151721030
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 150375671) is 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(N)(Cc1ccc(N=[N+]=[N-])cc1)C(=O)O.
What is the InChIKey of 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is GYQIAOITQMTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-13(2,3)22-12(21)14(15,11(19)20)8-9-4-6-10(7-5-9)17-18-16/h4-7H,8,15H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 306.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 150375671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).