[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate

C15H15N5O5 — CID 67834606

IUPAC[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate
SMILESC[C@H](Nc1cc(OC(N)=O)nc(N)c1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C15H15N5O5/c1-8(13(21)9-5-3-2-4-6-9)18-10-7-11(25-15(17)22)19-14(16)12(10)20(23)24/h2-8H,1H3,(H2,17,22)(H3,16,18,19)/t8-/m0/s1
InChIKeyLKKZPGNUIBQOOM-QMMMGPOBSA-N
MW345.32 g/mol
LogP1.71
Rot. Bonds6

About [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate

[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate (PubChem CID 67834606) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate.

Molecular Properties

Compound Name[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate
PubChem CID67834606
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate
SMILESC[C@H](Nc1cc(OC(N)=O)nc(N)c1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C15H15N5O5/c1-8(13(21)9-5-3-2-4-6-9)18-10-7-11(25-15(17)22)19-14(16)12(10)20(23)24/h2-8H,1H3,(H2,17,22)(H3,16,18,19)/t8-/m0/s1
InChIKeyLKKZPGNUIBQOOM-QMMMGPOBSA-N
XLogP1.71
TPSA163.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate?
The IUPAC name of [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate (CID 67834606) is [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate.
What is the SMILES notation for [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate?
The canonical SMILES for [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate is C[C@H](Nc1cc(OC(N)=O)nc(N)c1[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate?
The InChIKey is LKKZPGNUIBQOOM-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15N5O5/c1-8(13(21)9-5-3-2-4-6-9)18-10-7-11(25-15(17)22)19-14(16)12(10)20(23)24/h2-8H,1H3,(H2,17,22)(H3,16,18,19)/t8-/m0/s1.
What are the key properties of [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate?
[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate has a molecular weight of 345.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate is sourced from PubChem (CID 67834606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).