(2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H18N4O4 — CID 11243693

IUPAC(2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C14H18N4O4/c1-14(2,3)22-13(21)16-11(12(19)20)8-9-4-6-10(7-5-9)17-18-15/h4-7,11H,8H2,1-3H3,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyPZWGGRIVPTXYGU-NSHDSACASA-N
MW306.32 g/mol
LogP3.15
Rot. Bonds5

About (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11243693) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11243693
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C14H18N4O4/c1-14(2,3)22-13(21)16-11(12(19)20)8-9-4-6-10(7-5-9)17-18-15/h4-7,11H,8H2,1-3H3,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyPZWGGRIVPTXYGU-NSHDSACASA-N
XLogP3.15
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11243693) is (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PZWGGRIVPTXYGU-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O4/c1-14(2,3)22-13(21)16-11(12(19)20)8-9-4-6-10(7-5-9)17-18-15/h4-7,11H,8H2,1-3H3,(H,16,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-azidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11243693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).