trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate

C9H21BN3Na3O12 — CID 173145098

IUPACtrisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
SMILESN[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.[Na+].[Na+].[Na+].[O-]B([O-])[O-]
InChIInChI=1S/3C3H7NO3.BO3.3Na/c3*4-2(1-5)3(6)7;2-1(3)4;;;/h3*2,5H,1,4H2,(H,6,7);;;;/q;;;-3;3*+1/t3*2-;;;;/m000..../s1
InChIKeyXDEAEEMPHMYYFR-GRQCJADBSA-N
MW443.06 g/mol
LogP-17.76
Rot. Bonds6

About trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate

trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate (PubChem CID 173145098) has the molecular formula C9H21BN3Na3O12 and a molecular weight of 443.06 g/mol. Its IUPAC name is trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate.

Molecular Properties

Compound Nametrisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
PubChem CID173145098
Molecular FormulaC9H21BN3Na3O12
Molecular Weight443.06 g/mol
Exact Mass443.09
IUPAC Nametrisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
SMILESN[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.[Na+].[Na+].[Na+].[O-]B([O-])[O-]
InChIInChI=1S/3C3H7NO3.BO3.3Na/c3*4-2(1-5)3(6)7;2-1(3)4;;;/h3*2,5H,1,4H2,(H,6,7);;;;/q;;;-3;3*+1/t3*2-;;;;/m000..../s1
InChIKeyXDEAEEMPHMYYFR-GRQCJADBSA-N
XLogP-17.76
TPSA319.83 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500443.06
LogP ≤ 5-17.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate 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

(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
CID 157089134
CID 157089134
2-amino-3-hydroxypropanoic acid;oxalic acid
CID 174377676
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2S)-2-amino-3-hydroxypropanoic acid;nitric acid
CID 172852587
octakis(2-aminoacetic acid);bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 157446719
2-amino-3-hydroxypropanoic acid;azane;nitric acid
CID 173259395
potassium;2-amino-3-hydroxypropanoic acid;2-methylpropan-2-olate
CID 174969081
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
CID 87840009
(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
2-amino-3-hydroxypropanoic acid;aminophosphonic acid
CID 118456390

Frequently Asked Questions

What is the IUPAC name of trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate?
The IUPAC name of trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate (CID 173145098) is trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate.
What is the SMILES notation for trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate?
The canonical SMILES for trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate is N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CO)C(=O)O.[Na+].[Na+].[Na+].[O-]B([O-])[O-].
What is the InChIKey of trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate?
The InChIKey is XDEAEEMPHMYYFR-GRQCJADBSA-N. The full InChI is InChI=1S/3C3H7NO3.BO3.3Na/c3*4-2(1-5)3(6)7;2-1(3)4;;;/h3*2,5H,1,4H2,(H,6,7);;;;/q;;;-3;3*+1/t3*2-;;;;/m000..../s1.
What are the key properties of trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate?
trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate has a molecular weight of 443.06 g/mol, XLogP of -17.76, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate is sourced from PubChem (CID 173145098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).