CID 158081872

C15H26BNNaO10 — CID 158081872

IUPAC—
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na]
InChIInChI=1S/C9H12BNO4.C6H14O6.Na/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15;7-1-3(9)5(11)6(12)4(10)2-8;/h1-4,8,14-15H,5,11H2,(H,12,13);3-12H,1-2H2;/t8-;3-,4-,5-,6-;/m01./s1
InChIKeyRDXSAYWWUBROSN-PCYDJNEQSA-N
MW414.17 g/mol
LogP-5.65
Rot. Bonds9

About CID 158081872

CID 158081872 (PubChem CID 158081872) has the molecular formula C15H26BNNaO10 and a molecular weight of 414.17 g/mol.

Molecular Properties

Compound NameCID 158081872
PubChem CID158081872
Molecular FormulaC15H26BNNaO10
Molecular Weight414.17 g/mol
Exact Mass414.15
IUPAC Name—
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na]
InChIInChI=1S/C9H12BNO4.C6H14O6.Na/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15;7-1-3(9)5(11)6(12)4(10)2-8;/h1-4,8,14-15H,5,11H2,(H,12,13);3-12H,1-2H2;/t8-;3-,4-,5-,6-;/m01./s1
InChIKeyRDXSAYWWUBROSN-PCYDJNEQSA-N
XLogP-5.65
TPSA225.16 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.17
LogP ≤ 5-5.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 158081872 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

CID 172803314
CID 172803314
(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 67121048
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
[4-[(2R)-2-amino-3-hydroxypropyl]phenyl]boronic acid
CID 101159032
(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid
CID 172529782
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
CID 90850426
(2S)-2-amino-3-[4-(2-boronoethyl)phenyl]propanoic acid
CID 170790960
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851

Frequently Asked Questions

What is the IUPAC name of CID 158081872?
The IUPAC name of CID 158081872 (CID 158081872) is not available.
What is the SMILES notation for CID 158081872?
The canonical SMILES for CID 158081872 is N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na].
What is the InChIKey of CID 158081872?
The InChIKey is RDXSAYWWUBROSN-PCYDJNEQSA-N. The full InChI is InChI=1S/C9H12BNO4.C6H14O6.Na/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15;7-1-3(9)5(11)6(12)4(10)2-8;/h1-4,8,14-15H,5,11H2,(H,12,13);3-12H,1-2H2;/t8-;3-,4-,5-,6-;/m01./s1.
What are the key properties of CID 158081872?
CID 158081872 has a molecular weight of 414.17 g/mol, XLogP of -5.65, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158081872 is sourced from PubChem (CID 158081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).