CID 87185843

C4H11BNO5 — CID 87185843

IUPAC—
SMILESC[C@@H](O)[C@H](N)C(=O)O.O[B]O
InChIInChI=1S/C4H9NO3.BH2O2/c1-2(6)3(5)4(7)8;2-1-3/h2-3,6H,5H2,1H3,(H,7,8);2-3H/t2-,3+;/m1./s1
InChIKeyGGSSLEDOGRICKC-MUWMCQJSSA-N
MW163.95 g/mol
LogP-2.72
Rot. Bonds2

About CID 87185843

CID 87185843 (PubChem CID 87185843) has the molecular formula C4H11BNO5 and a molecular weight of 163.95 g/mol.

Molecular Properties

Compound NameCID 87185843
PubChem CID87185843
Molecular FormulaC4H11BNO5
Molecular Weight163.95 g/mol
Exact Mass164.07
IUPAC Name—
SMILESC[C@@H](O)[C@H](N)C(=O)O.O[B]O
InChIInChI=1S/C4H9NO3.BH2O2/c1-2(6)3(5)4(7)8;2-1-3/h2-3,6H,5H2,1H3,(H,7,8);2-3H/t2-,3+;/m1./s1
InChIKeyGGSSLEDOGRICKC-MUWMCQJSSA-N
XLogP-2.72
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.95
LogP ≤ 5-2.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 158974218
(2S,3S)-2-amino-3-hydroxybutanoic acid;hydrochloride
CID 122360052
2-amino-3-hydroxybutanoic acid;selane
CID 174980406
2-amino-3-hydroxybutanoic acid;urea
CID 174908114
2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 146265314
potassium;sodium;2-amino-3-hydroxybutanoic acid;hydride
CID 175449231
(2S,3R)-2-amino-3-hydroxybutanoic acid;propan-1-ol
CID 174830417
(2R,3S)-2-amino-3-hydroxybutanoic acid;(2R)-2-amino-3-hydroxypropanoic acid
CID 87257146
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
(2R)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 89103200
(2S,3S)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 55283948
2-amino-3-hydroxybutanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174656695

Frequently Asked Questions

What is the IUPAC name of CID 87185843?
The IUPAC name of CID 87185843 (CID 87185843) is not available.
What is the SMILES notation for CID 87185843?
The canonical SMILES for CID 87185843 is C[C@@H](O)[C@H](N)C(=O)O.O[B]O.
What is the InChIKey of CID 87185843?
The InChIKey is GGSSLEDOGRICKC-MUWMCQJSSA-N. The full InChI is InChI=1S/C4H9NO3.BH2O2/c1-2(6)3(5)4(7)8;2-1-3/h2-3,6H,5H2,1H3,(H,7,8);2-3H/t2-,3+;/m1./s1.
What are the key properties of CID 87185843?
CID 87185843 has a molecular weight of 163.95 g/mol, XLogP of -2.72, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87185843 is sourced from PubChem (CID 87185843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).