zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate

C18H24N4O5Zn — CID 139144713

IUPACzinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate
SMILESC[C@H](NCc1ccccn1)C(=O)[O-].C[C@H](NCc1ccccn1)C(=O)[O-].O.[Zn+2]
InChIInChI=1S/2C9H12N2O2.H2O.Zn/c2*1-7(9(12)13)11-6-8-4-2-3-5-10-8;;/h2*2-5,7,11H,6H2,1H3,(H,12,13);1H2;/q;;;+2/p-2/t2*7-;;/m00../s1
InChIKeyYHNMPFOYWRTDOT-GXIDORRSSA-L
MW441.80 g/mol
LogP-2.21
Rot. Bonds8

About zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate

zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate (PubChem CID 139144713) has the molecular formula C18H24N4O5Zn and a molecular weight of 441.80 g/mol. Its IUPAC name is zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate.

Molecular Properties

Compound Namezinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate
PubChem CID139144713
Molecular FormulaC18H24N4O5Zn
Molecular Weight441.80 g/mol
Exact Mass440.10
IUPAC Namezinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate
SMILESC[C@H](NCc1ccccn1)C(=O)[O-].C[C@H](NCc1ccccn1)C(=O)[O-].O.[Zn+2]
InChIInChI=1S/2C9H12N2O2.H2O.Zn/c2*1-7(9(12)13)11-6-8-4-2-3-5-10-8;;/h2*2-5,7,11H,6H2,1H3,(H,12,13);1H2;/q;;;+2/p-2/t2*7-;;/m00../s1
InChIKeyYHNMPFOYWRTDOT-GXIDORRSSA-L
XLogP-2.21
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate with MolForge

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

Launch Full Analysis

Related Compounds

N-pentan-2-yl-2-(pyridin-2-ylmethylamino)propanamide
CID 43112506
3-methyl-2-(pyridin-2-ylmethylamino)butanamide
CID 67707485
methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
CID 93105864
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023
N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethylamino)propanamide
CID 43084599
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
1-ethylsulfonyl-N-(pyridin-2-ylmethyl)propan-2-amine
CID 115626100
3-methyl-N-(pyridin-2-ylmethyl)pentan-2-amine
CID 43201494
(2S,3S)-3-methyl-N-(pyridin-2-ylmethyl)pentan-2-amine
CID 28618020
(3-oxo-4-pyridin-2-ylbutan-2-yl)carbamic acid
CID 67240305
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid
CID 82322309

Frequently Asked Questions

What is the IUPAC name of zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate?
The IUPAC name of zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate (CID 139144713) is zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate.
What is the SMILES notation for zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate?
The canonical SMILES for zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate is C[C@H](NCc1ccccn1)C(=O)[O-].C[C@H](NCc1ccccn1)C(=O)[O-].O.[Zn+2].
What is the InChIKey of zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate?
The InChIKey is YHNMPFOYWRTDOT-GXIDORRSSA-L. The full InChI is InChI=1S/2C9H12N2O2.H2O.Zn/c2*1-7(9(12)13)11-6-8-4-2-3-5-10-8;;/h2*2-5,7,11H,6H2,1H3,(H,12,13);1H2;/q;;;+2/p-2/t2*7-;;/m00../s1.
What are the key properties of zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate?
zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate has a molecular weight of 441.80 g/mol, XLogP of -2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate is sourced from PubChem (CID 139144713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).