CID 172803314

C15H26BNNaO10 — CID 172803314

IUPAC—
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[2H]OC(=O)[C@@H](N)Cc1ccc(B(O)O)cc1.[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/i/hD
InChIKeyRDXSAYWWUBROSN-LXDAVBANSA-N
MW415.18 g/mol
LogP-5.65
Rot. Bonds9

About CID 172803314

CID 172803314 (PubChem CID 172803314) has the molecular formula C15H26BNNaO10 and a molecular weight of 415.18 g/mol.

Molecular Properties

Compound NameCID 172803314
PubChem CID172803314
Molecular FormulaC15H26BNNaO10
Molecular Weight415.18 g/mol
Exact Mass415.16
IUPAC Name—
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[2H]OC(=O)[C@@H](N)Cc1ccc(B(O)O)cc1.[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/i/hD
InChIKeyRDXSAYWWUBROSN-LXDAVBANSA-N
XLogP-5.65
TPSA225.16 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.18
LogP ≤ 5-5.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 172803314 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 158081872
CID 158081872
(2S)-2-amino-3-(4-boronophenyl)propanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 67121048
[4-[(2R)-2-amino-3-hydroxypropyl]phenyl]boronic acid
CID 101159032
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
(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
(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
CID 90850426
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid
CID 169082285
L-Tyrosine (disodium)
CID 66602062
[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247
[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
CID 169082281
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of CID 172803314?
The IUPAC name of CID 172803314 (CID 172803314) is not available.
What is the SMILES notation for CID 172803314?
The canonical SMILES for CID 172803314 is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[2H]OC(=O)[C@@H](N)Cc1ccc(B(O)O)cc1.[Na].
What is the InChIKey of CID 172803314?
The InChIKey is RDXSAYWWUBROSN-LXDAVBANSA-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/i/hD.
What are the key properties of CID 172803314?
CID 172803314 has a molecular weight of 415.18 g/mol, XLogP of -5.65, 9 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172803314 is sourced from PubChem (CID 172803314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).