(2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C8H14N4O4 — CID 3036707

IUPAC(2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(N=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C8H14N4O4/c1-5(6(13)14)12(11-10-9)7(15)16-8(2,3)4/h5H,1-4H3,(H,13,14)/t5-/m0/s1
InChIKeyNOAOACNYCMDXCJ-YFKPBYRVSA-N
MW230.22 g/mol
LogP1.92
Rot. Bonds3

About (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 3036707) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID3036707
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name(2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(N=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C8H14N4O4/c1-5(6(13)14)12(11-10-9)7(15)16-8(2,3)4/h5H,1-4H3,(H,13,14)/t5-/m0/s1
InChIKeyNOAOACNYCMDXCJ-YFKPBYRVSA-N
XLogP1.92
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', '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)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 3036707) is (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C[C@@H](C(=O)O)N(N=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is NOAOACNYCMDXCJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-5(6(13)14)12(11-10-9)7(15)16-8(2,3)4/h5H,1-4H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 230.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[azido-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 3036707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).