CID 174469585

C9H11BNO2S — CID 174469585

IUPAC—
SMILESN[C@@H](Cc1ccccc1)C(=O)O[B]S
InChIInChI=1S/C9H11BNO2S/c11-8(9(12)13-10-14)6-7-4-2-1-3-5-7/h1-5,8,14H,6,11H2/t8-/m0/s1
InChIKeyGSRNMBIGHNOJAU-QMMMGPOBSA-N
MW208.07 g/mol
LogP0.56
Rot. Bonds4

About CID 174469585

CID 174469585 (PubChem CID 174469585) has the molecular formula C9H11BNO2S and a molecular weight of 208.07 g/mol.

Molecular Properties

Compound NameCID 174469585
PubChem CID174469585
Molecular FormulaC9H11BNO2S
Molecular Weight208.07 g/mol
Exact Mass208.06
IUPAC Name—
SMILESN[C@@H](Cc1ccccc1)C(=O)O[B]S
InChIInChI=1S/C9H11BNO2S/c11-8(9(12)13-10-14)6-7-4-2-1-3-5-7/h1-5,8,14H,6,11H2/t8-/m0/s1
InChIKeyGSRNMBIGHNOJAU-QMMMGPOBSA-N
XLogP0.56
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 175525029
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methyl 2-amino-3-phenylpropanoate;dihydrochloride
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3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
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4-amino-5-phenylpentane-2,3-dione
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ethyl 2-amino-3-phenylpropanoate;dihydrochloride
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[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
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Frequently Asked Questions

What is the IUPAC name of CID 174469585?
The IUPAC name of CID 174469585 (CID 174469585) is not available.
What is the SMILES notation for CID 174469585?
The canonical SMILES for CID 174469585 is N[C@@H](Cc1ccccc1)C(=O)O[B]S.
What is the InChIKey of CID 174469585?
The InChIKey is GSRNMBIGHNOJAU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11BNO2S/c11-8(9(12)13-10-14)6-7-4-2-1-3-5-7/h1-5,8,14H,6,11H2/t8-/m0/s1.
What are the key properties of CID 174469585?
CID 174469585 has a molecular weight of 208.07 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174469585 is sourced from PubChem (CID 174469585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).