[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide

C21H29BN2O5 — CID 159962758

IUPAC[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1.O=C=O
InChIInChI=1S/C20H29BN2O3.CO2/c22-18(13-7-8-14-21(25)26)15-23-19(16-9-3-1-4-10-16)20(24)17-11-5-2-6-12-17;2-1-3/h1-6,9-12,18-20,23-26H,7-8,13-15,22H2;/t18?,19-,20+;/m0./s1
InChIKeyODNUECRQEIOWPR-MGPZMBRGSA-N
MW400.28 g/mol
LogP1.44
Rot. Bonds11

About [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide

[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide (PubChem CID 159962758) has the molecular formula C21H29BN2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide.

Molecular Properties

Compound Name[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide
PubChem CID159962758
Molecular FormulaC21H29BN2O5
Molecular Weight400.28 g/mol
Exact Mass400.22
IUPAC Name[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1.O=C=O
InChIInChI=1S/C20H29BN2O3.CO2/c22-18(13-7-8-14-21(25)26)15-23-19(16-9-3-1-4-10-16)20(24)17-11-5-2-6-12-17;2-1-3/h1-6,9-12,18-20,23-26H,7-8,13-15,22H2;/t18?,19-,20+;/m0./s1
InChIKeyODNUECRQEIOWPR-MGPZMBRGSA-N
XLogP1.44
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide with MolForge

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Launch Full Analysis

Related Compounds

(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
CID 158139635
2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
CID 66833318
2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetic acid
CID 14093660
3-[(2-hydroxy-1,2-diphenylethyl)amino]propan-1-ol
CID 14391185
sodium;hydride;2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetic acid
CID 173391415
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
[(3R)-3-hydroxy-3-phenylpropyl]boronic acid
CID 55255593
[(1R,2S)-2-hydroxy-1,2-diphenylethyl]urea
CID 11097193
2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
CID 145219561
2-(2-methylsulfanylethylamino)-1,2-diphenylethanol
CID 19806393
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide?
The IUPAC name of [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide (CID 159962758) is [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide.
What is the SMILES notation for [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide?
The canonical SMILES for [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide is NC(CCCCB(O)O)CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1.O=C=O.
What is the InChIKey of [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide?
The InChIKey is ODNUECRQEIOWPR-MGPZMBRGSA-N. The full InChI is InChI=1S/C20H29BN2O3.CO2/c22-18(13-7-8-14-21(25)26)15-23-19(16-9-3-1-4-10-16)20(24)17-11-5-2-6-12-17;2-1-3/h1-6,9-12,18-20,23-26H,7-8,13-15,22H2;/t18?,19-,20+;/m0./s1.
What are the key properties of [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide?
[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide has a molecular weight of 400.28 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide is sourced from PubChem (CID 159962758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).