[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride

C12H18Cl2N2O5 — CID 146170359

IUPAC[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+][C@H](C(=O)O)[C@H](O)c1ccc(C[C@H]([NH3+])C(=O)O)cc1
InChIInChI=1S/C12H16N2O5.2ClH/c13-8(11(16)17)5-6-1-3-7(4-2-6)10(15)9(14)12(18)19;;/h1-4,8-10,15H,5,13-14H2,(H,16,17)(H,18,19);2*1H/t8-,9-,10+;;/m0../s1
InChIKeyQNWDNSZPFUKPKX-JSVYEKCISA-N
MW341.19 g/mol
LogP-8.34
Rot. Bonds6

About [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride

[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride (PubChem CID 146170359) has the molecular formula C12H18Cl2N2O5 and a molecular weight of 341.19 g/mol. Its IUPAC name is [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride.

Molecular Properties

Compound Name[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride
PubChem CID146170359
Molecular FormulaC12H18Cl2N2O5
Molecular Weight341.19 g/mol
Exact Mass340.06
IUPAC Name[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+][C@H](C(=O)O)[C@H](O)c1ccc(C[C@H]([NH3+])C(=O)O)cc1
InChIInChI=1S/C12H16N2O5.2ClH/c13-8(11(16)17)5-6-1-3-7(4-2-6)10(15)9(14)12(18)19;;/h1-4,8-10,15H,5,13-14H2,(H,16,17)(H,18,19);2*1H/t8-,9-,10+;;/m0../s1
InChIKeyQNWDNSZPFUKPKX-JSVYEKCISA-N
XLogP-8.34
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 5-8.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride 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

[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
CID 139070285
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium
CID 143048265
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 170823909
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride?
The IUPAC name of [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride (CID 146170359) is [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride.
What is the SMILES notation for [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride?
The canonical SMILES for [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride is [Cl-].[Cl-].[NH3+][C@H](C(=O)O)[C@H](O)c1ccc(C[C@H]([NH3+])C(=O)O)cc1.
What is the InChIKey of [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride?
The InChIKey is QNWDNSZPFUKPKX-JSVYEKCISA-N. The full InChI is InChI=1S/C12H16N2O5.2ClH/c13-8(11(16)17)5-6-1-3-7(4-2-6)10(15)9(14)12(18)19;;/h1-4,8-10,15H,5,13-14H2,(H,16,17)(H,18,19);2*1H/t8-,9-,10+;;/m0../s1.
What are the key properties of [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride?
[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride has a molecular weight of 341.19 g/mol, XLogP of -8.34, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride is sourced from PubChem (CID 146170359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).