CID 159356013

C32H46BClN3Na2O11 — CID 159356013

IUPAC—
SMILESCOC(=O)[C@@H](N)CO.COC(=O)[C@H](CO)NCc1ccccc1.Cl.O=C(O)[C@H](CO)NCc1ccccc1.O=Cc1ccccc1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C11H15NO3.C10H13NO3.C7H6O.C4H9NO3.B.ClH.2Na.H2O.H/c1-15-11(14)10(8-13)12-7-9-5-3-2-4-6-9;12-7-9(10(13)14)11-6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7;1-8-4(7)3(5)2-6;;;;;;/h2-6,10,12-13H,7-8H2,1H3;1-5,9,11-12H,6-7H2,(H,13,14);1-6H;3,6H,2,5H2,1H3;;1H;;;1H2;/q;;;;;;2*+1;;-1/p-1/t10-;9-;;3-;;;;;;/m00.0....../s1
InChIKeyGJYFZISYBOUFRD-AMRYBMMQSA-M
MW740.98 g/mol
LogP-5.51
Rot. Bonds13

About CID 159356013

CID 159356013 (PubChem CID 159356013) has the molecular formula C32H46BClN3Na2O11 and a molecular weight of 740.98 g/mol.

Molecular Properties

Compound NameCID 159356013
PubChem CID159356013
Molecular FormulaC32H46BClN3Na2O11
Molecular Weight740.98 g/mol
Exact Mass740.27
IUPAC Name—
SMILESCOC(=O)[C@@H](N)CO.COC(=O)[C@H](CO)NCc1ccccc1.Cl.O=C(O)[C@H](CO)NCc1ccccc1.O=Cc1ccccc1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C11H15NO3.C10H13NO3.C7H6O.C4H9NO3.B.ClH.2Na.H2O.H/c1-15-11(14)10(8-13)12-7-9-5-3-2-4-6-9;12-7-9(10(13)14)11-6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7;1-8-4(7)3(5)2-6;;;;;;/h2-6,10,12-13H,7-8H2,1H3;1-5,9,11-12H,6-7H2,(H,13,14);1-6H;3,6H,2,5H2,1H3;;1H;;;1H2;/q;;;;;;2*+1;;-1/p-1/t10-;9-;;3-;;;;;;/m00.0....../s1
InChIKeyGJYFZISYBOUFRD-AMRYBMMQSA-M
XLogP-5.51
TPSA247.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 5-5.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl 2-(benzylamino)propanedioate
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methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
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methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
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methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
methyl (2R)-2-(benzylamino)hexa-4,5-dienoate
CID 10988102
benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 175247547
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598

Frequently Asked Questions

What is the IUPAC name of CID 159356013?
The IUPAC name of CID 159356013 (CID 159356013) is not available.
What is the SMILES notation for CID 159356013?
The canonical SMILES for CID 159356013 is COC(=O)[C@@H](N)CO.COC(=O)[C@H](CO)NCc1ccccc1.Cl.O=C(O)[C@H](CO)NCc1ccccc1.O=Cc1ccccc1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 159356013?
The InChIKey is GJYFZISYBOUFRD-AMRYBMMQSA-M. The full InChI is InChI=1S/C11H15NO3.C10H13NO3.C7H6O.C4H9NO3.B.ClH.2Na.H2O.H/c1-15-11(14)10(8-13)12-7-9-5-3-2-4-6-9;12-7-9(10(13)14)11-6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7;1-8-4(7)3(5)2-6;;;;;;/h2-6,10,12-13H,7-8H2,1H3;1-5,9,11-12H,6-7H2,(H,13,14);1-6H;3,6H,2,5H2,1H3;;1H;;;1H2;/q;;;;;;2*+1;;-1/p-1/t10-;9-;;3-;;;;;;/m00.0....../s1.
What are the key properties of CID 159356013?
CID 159356013 has a molecular weight of 740.98 g/mol, XLogP of -5.51, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159356013 is sourced from PubChem (CID 159356013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).