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

C8H14N4O4 — CID 10443829

IUPAC(2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN=[N+]=[N-])C(=O)O
InChIInChI=1S/C8H14N4O4/c1-8(2,3)16-7(15)11-5(6(13)14)4-10-12-9/h5H,4H2,1-3H3,(H,11,15)(H,13,14)/t5-/m0/s1
InChIKeyKIFVOLVBGXELHT-YFKPBYRVSA-N
MW230.22 g/mol
LogP1.27
Rot. Bonds4

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

(2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10443829) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10443829
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name(2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN=[N+]=[N-])C(=O)O
InChIInChI=1S/C8H14N4O4/c1-8(2,3)16-7(15)11-5(6(13)14)4-10-12-9/h5H,4H2,1-3H3,(H,11,15)(H,13,14)/t5-/m0/s1
InChIKeyKIFVOLVBGXELHT-YFKPBYRVSA-N
XLogP1.27
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.27
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-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10443829) is (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KIFVOLVBGXELHT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-8(2,3)16-7(15)11-5(6(13)14)4-10-12-9/h5H,4H2,1-3H3,(H,11,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 230.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10443829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).