CID 23566642

C16H20BNO6 — CID 23566642

IUPAC—
SMILES[B]C(=O)NC(CO)C(=O)OC(C)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20BNO6/c1-10(24-15(22)13(9-19)18-16(17)23)7-12(14(20)21)8-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,18,23)(H,20,21)
InChIKeyMUHMDMLISXVIGG-UHFFFAOYSA-N
MW333.15 g/mol
LogP0.49
Rot. Bonds9

About CID 23566642

CID 23566642 (PubChem CID 23566642) has the molecular formula C16H20BNO6 and a molecular weight of 333.15 g/mol.

Molecular Properties

Compound NameCID 23566642
PubChem CID23566642
Molecular FormulaC16H20BNO6
Molecular Weight333.15 g/mol
Exact Mass333.14
IUPAC Name—
SMILES[B]C(=O)NC(CO)C(=O)OC(C)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H20BNO6/c1-10(24-15(22)13(9-19)18-16(17)23)7-12(14(20)21)8-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,18,23)(H,20,21)
InChIKeyMUHMDMLISXVIGG-UHFFFAOYSA-N
XLogP0.49
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-methylpentanoic acid
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(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
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butan-2-yl (2R)-2-benzamido-3-hydroxypropanoate
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[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450
butan-2-yl (2S)-2-benzamido-3-hydroxypropanoate
CID 101068168
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
CID 20595767
CID 20595767
CID 59032183
CID 59032183
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835

Frequently Asked Questions

What is the IUPAC name of CID 23566642?
The IUPAC name of CID 23566642 (CID 23566642) is not available.
What is the SMILES notation for CID 23566642?
The canonical SMILES for CID 23566642 is [B]C(=O)NC(CO)C(=O)OC(C)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of CID 23566642?
The InChIKey is MUHMDMLISXVIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO6/c1-10(24-15(22)13(9-19)18-16(17)23)7-12(14(20)21)8-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,18,23)(H,20,21).
What are the key properties of CID 23566642?
CID 23566642 has a molecular weight of 333.15 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23566642 is sourced from PubChem (CID 23566642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).