zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)

C26H34N4O12S2Zn — CID 72941842

IUPACzinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)
SMILESO=C(CCNC(=O)OCc1ccccc1)NCCS(=O)(=O)[O-].O=C(CCNC(=O)OCc1ccccc1)NCCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C13H18N2O6S.Zn/c2*16-12(14-8-9-22(18,19)20)6-7-15-13(17)21-10-11-4-2-1-3-5-11;/h2*1-5H,6-10H2,(H,14,16)(H,15,17)(H,18,19,20);/q;;+2/p-2
InChIKeyBUDABWMEOIGHJW-UHFFFAOYSA-L
MW724.10 g/mol
LogP-0.07
Rot. Bonds16

About zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)

zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate) (PubChem CID 72941842) has the molecular formula C26H34N4O12S2Zn and a molecular weight of 724.10 g/mol. Its IUPAC name is zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate).

Molecular Properties

Compound Namezinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)
PubChem CID72941842
Molecular FormulaC26H34N4O12S2Zn
Molecular Weight724.10 g/mol
Exact Mass722.09
IUPAC Namezinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)
SMILESO=C(CCNC(=O)OCc1ccccc1)NCCS(=O)(=O)[O-].O=C(CCNC(=O)OCc1ccccc1)NCCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/2C13H18N2O6S.Zn/c2*16-12(14-8-9-22(18,19)20)6-7-15-13(17)21-10-11-4-2-1-3-5-11;/h2*1-5H,6-10H2,(H,14,16)(H,15,17)(H,18,19,20);/q;;+2/p-2
InChIKeyBUDABWMEOIGHJW-UHFFFAOYSA-L
XLogP-0.07
TPSA249.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.10
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)?
The IUPAC name of zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate) (CID 72941842) is zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate).
What is the SMILES notation for zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)?
The canonical SMILES for zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate) is O=C(CCNC(=O)OCc1ccccc1)NCCS(=O)(=O)[O-].O=C(CCNC(=O)OCc1ccccc1)NCCS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)?
The InChIKey is BUDABWMEOIGHJW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H18N2O6S.Zn/c2*16-12(14-8-9-22(18,19)20)6-7-15-13(17)21-10-11-4-2-1-3-5-11;/h2*1-5H,6-10H2,(H,14,16)(H,15,17)(H,18,19,20);/q;;+2/p-2.
What are the key properties of zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate)?
zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate) has a molecular weight of 724.10 g/mol, XLogP of -0.07, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethanesulfonate) is sourced from PubChem (CID 72941842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).