[(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide

C8H13BNO3- — CID 140963693

IUPAC[(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide
SMILESN[C@@H](Cc1ccccc1)[B-](O)(O)O
InChIInChI=1S/C8H13BNO3/c10-8(9(11,12)13)6-7-4-2-1-3-5-7/h1-5,8,11-13H,6,10H2/q-1/t8-/m0/s1
InChIKeyHKYFSGWLSDBWIP-QMMMGPOBSA-N
MW182.01 g/mol
LogP-0.99
Rot. Bonds3

About [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide

[(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide (PubChem CID 140963693) has the molecular formula C8H13BNO3- and a molecular weight of 182.01 g/mol. Its IUPAC name is [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide
PubChem CID140963693
Molecular FormulaC8H13BNO3-
Molecular Weight182.01 g/mol
Exact Mass182.10
IUPAC Name[(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide
SMILESN[C@@H](Cc1ccccc1)[B-](O)(O)O
InChIInChI=1S/C8H13BNO3/c10-8(9(11,12)13)6-7-4-2-1-3-5-7/h1-5,8,11-13H,6,10H2/q-1/t8-/m0/s1
InChIKeyHKYFSGWLSDBWIP-QMMMGPOBSA-N
XLogP-0.99
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethane-1,1-diamine;dihydrochloride
CID 90190453
CID 70476310
CID 70476310
(1R)-1-bromo-2-phenylethanamine
CID 164702405
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
CID 175525029
CID 175525029
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
[(1S)-1-amino-2-phenylethyl]phosphonous acid
CID 56977439
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;aniline
CID 159455369
(2R,5R)-1,6-diphenylhexane-2,5-diamine;methane
CID 160625551
azane;1-phenylpropan-2-amine
CID 67350534

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide?
The IUPAC name of [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide (CID 140963693) is [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide.
What is the SMILES notation for [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide?
The canonical SMILES for [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide is N[C@@H](Cc1ccccc1)[B-](O)(O)O.
What is the InChIKey of [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide?
The InChIKey is HKYFSGWLSDBWIP-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13BNO3/c10-8(9(11,12)13)6-7-4-2-1-3-5-7/h1-5,8,11-13H,6,10H2/q-1/t8-/m0/s1.
What are the key properties of [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide?
[(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide has a molecular weight of 182.01 g/mol, XLogP of -0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-2-phenylethyl]-trihydroxyboranuide is sourced from PubChem (CID 140963693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).