3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate

C10H15N5O3 — CID 101480358

IUPAC3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OCCCN=[N+]=[N-]
InChIInChI=1S/C10H15N5O3/c1-7(12-3)9(16)14-8(2)10(17)18-6-4-5-13-15-11/h7-8H,4-6H2,1-2H3,(H,14,16)/t7-,8-/m0/s1
InChIKeyLTQJGWZRXPULPC-YUMQZZPRSA-N
MW253.26 g/mol
LogP1.04
Rot. Bonds7

About 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate

3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate (PubChem CID 101480358) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate.

Molecular Properties

Compound Name3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
PubChem CID101480358
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OCCCN=[N+]=[N-]
InChIInChI=1S/C10H15N5O3/c1-7(12-3)9(16)14-8(2)10(17)18-6-4-5-13-15-11/h7-8H,4-6H2,1-2H3,(H,14,16)/t7-,8-/m0/s1
InChIKeyLTQJGWZRXPULPC-YUMQZZPRSA-N
XLogP1.04
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The IUPAC name of 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate (CID 101480358) is 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate.
What is the SMILES notation for 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The canonical SMILES for 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate is [C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OCCCN=[N+]=[N-].
What is the InChIKey of 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The InChIKey is LTQJGWZRXPULPC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-7(12-3)9(16)14-8(2)10(17)18-6-4-5-13-15-11/h7-8H,4-6H2,1-2H3,(H,14,16)/t7-,8-/m0/s1.
What are the key properties of 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate has a molecular weight of 253.26 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate is sourced from PubChem (CID 101480358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).