benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate

C23H24N3O4+ — CID 10530319

IUPACbenzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate
SMILESO=C(N[C@@H](CC[n+]1ccccn1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H23N3O4/c27-22(29-17-19-9-3-1-4-10-19)21(13-16-26-15-8-7-14-24-26)25-23(28)30-18-20-11-5-2-6-12-20/h1-12,14-15,21H,13,16-18H2/p+1/t21-/m0/s1
InChIKeyJESZERYRQZULJB-NRFANRHFSA-O
MW406.46 g/mol
LogP2.80
Rot. Bonds9

About benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate

benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate (PubChem CID 10530319) has the molecular formula C23H24N3O4+ and a molecular weight of 406.46 g/mol. Its IUPAC name is benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate
PubChem CID10530319
Molecular FormulaC23H24N3O4+
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Namebenzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate
SMILESO=C(N[C@@H](CC[n+]1ccccn1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H23N3O4/c27-22(29-17-19-9-3-1-4-10-19)21(13-16-26-15-8-7-14-24-26)25-23(28)30-18-20-11-5-2-6-12-20/h1-12,14-15,21H,13,16-18H2/p+1/t21-/m0/s1
InChIKeyJESZERYRQZULJB-NRFANRHFSA-O
XLogP2.80
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide
CID 10555608
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-6-(3-carbamoylpyrazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate
CID 10698883
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate?
The IUPAC name of benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate (CID 10530319) is benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate.
What is the SMILES notation for benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate?
The canonical SMILES for benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate is O=C(N[C@@H](CC[n+]1ccccn1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate?
The InChIKey is JESZERYRQZULJB-NRFANRHFSA-O. The full InChI is InChI=1S/C23H23N3O4/c27-22(29-17-19-9-3-1-4-10-19)21(13-16-26-15-8-7-14-24-26)25-23(28)30-18-20-11-5-2-6-12-20/h1-12,14-15,21H,13,16-18H2/p+1/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate?
benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate has a molecular weight of 406.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate is sourced from PubChem (CID 10530319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).