(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane

C18H26BNO2 — CID 10063306

IUPAC(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane
SMILESC1B2CC3CC1CC(C2)C3.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H15B.C9H11NO2/c1-7-2-9-3-8(1)5-10(4-7)6-9;10-8(9(11)12)6-7-4-2-1-3-5-7/h7-9H,1-6H2;1-5,8H,6,10H2,(H,11,12)/t;8-/m.0/s1
InChIKeyAOFHSPIHNCEUEQ-WDBKTSHHSA-N
MW299.22 g/mol
LogP3.18
Rot. Bonds3

About (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane

(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane (PubChem CID 10063306) has the molecular formula C18H26BNO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane
PubChem CID10063306
Molecular FormulaC18H26BNO2
Molecular Weight299.22 g/mol
Exact Mass299.21
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane
SMILESC1B2CC3CC1CC(C2)C3.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H15B.C9H11NO2/c1-7-2-9-3-8(1)5-10(4-7)6-9;10-8(9(11)12)6-7-4-2-1-3-5-7/h7-9H,1-6H2;1-5,8H,6,10H2,(H,11,12)/t;8-/m.0/s1
InChIKeyAOFHSPIHNCEUEQ-WDBKTSHHSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane (CID 10063306) is (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane is C1B2CC3CC1CC(C2)C3.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane?
The InChIKey is AOFHSPIHNCEUEQ-WDBKTSHHSA-N. The full InChI is InChI=1S/C9H15B.C9H11NO2/c1-7-2-9-3-8(1)5-10(4-7)6-9;10-8(9(11)12)6-7-4-2-1-3-5-7/h7-9H,1-6H2;1-5,8H,6,10H2,(H,11,12)/t;8-/m.0/s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane?
(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane has a molecular weight of 299.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 10063306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).