CID 10886517

C22H22NO7Re — CID 10886517

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C]1[CH][CH][CH][CH]1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C19H22NO4.3CO.Re/c1-19(2,3)24-18(22)20-16(13-14-9-5-4-6-10-14)17(21)23-15-11-7-8-12-15;3*1-2;/h4-12,16H,13H2,1-3H3,(H,20,22);;;;/t16-;;;;/m0..../s1
InChIKeyYERQYDXURWGYDK-FXAGWRDUSA-N
MW598.63 g/mol
LogP2.91
Rot. Bonds5

About CID 10886517

CID 10886517 (PubChem CID 10886517) has the molecular formula C22H22NO7Re and a molecular weight of 598.63 g/mol.

Molecular Properties

Compound NameCID 10886517
PubChem CID10886517
Molecular FormulaC22H22NO7Re
Molecular Weight598.63 g/mol
Exact Mass599.10
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C]1[CH][CH][CH][CH]1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C19H22NO4.3CO.Re/c1-19(2,3)24-18(22)20-16(13-14-9-5-4-6-10-14)17(21)23-15-11-7-8-12-15;3*1-2;/h4-12,16H,13H2,1-3H3,(H,20,22);;;;/t16-;;;;/m0..../s1
InChIKeyYERQYDXURWGYDK-FXAGWRDUSA-N
XLogP2.91
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
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methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(4-methylsulfanylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10992714
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658

Frequently Asked Questions

What is the IUPAC name of CID 10886517?
The IUPAC name of CID 10886517 (CID 10886517) is not available.
What is the SMILES notation for CID 10886517?
The canonical SMILES for CID 10886517 is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C]1[CH][CH][CH][CH]1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of CID 10886517?
The InChIKey is YERQYDXURWGYDK-FXAGWRDUSA-N. The full InChI is InChI=1S/C19H22NO4.3CO.Re/c1-19(2,3)24-18(22)20-16(13-14-9-5-4-6-10-14)17(21)23-15-11-7-8-12-15;3*1-2;/h4-12,16H,13H2,1-3H3,(H,20,22);;;;/t16-;;;;/m0..../s1.
What are the key properties of CID 10886517?
CID 10886517 has a molecular weight of 598.63 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10886517 is sourced from PubChem (CID 10886517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).