dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate

C16H23NO4Se — CID 15322369

IUPACdimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate
SMILESCCN(CC)[C@H](C(=O)OC)[C@H]([Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO4Se/c1-5-17(6-2)13(15(18)20-3)14(16(19)21-4)22-12-10-8-7-9-11-12/h7-11,13-14H,5-6H2,1-4H3/t13-,14-/m0/s1
InChIKeyGLUUYFBKWHNXIF-KBPBESRZSA-N
MW372.32 g/mol
LogP0.86
Rot. Bonds8

About dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate

dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate (PubChem CID 15322369) has the molecular formula C16H23NO4Se and a molecular weight of 372.32 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate
PubChem CID15322369
Molecular FormulaC16H23NO4Se
Molecular Weight372.32 g/mol
Exact Mass373.08
IUPAC Namedimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate
SMILESCCN(CC)[C@H](C(=O)OC)[C@H]([Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C16H23NO4Se/c1-5-17(6-2)13(15(18)20-3)14(16(19)21-4)22-12-10-8-7-9-11-12/h7-11,13-14H,5-6H2,1-4H3/t13-,14-/m0/s1
InChIKeyGLUUYFBKWHNXIF-KBPBESRZSA-N
XLogP0.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate
CID 134856032
methyl 2-phenylselanylpropanoate
CID 5323788
methyl 2-(4-methoxyphenoxy)-2-phenylselanylacetate
CID 15262417
ethyl (2R,3R)-3-[[(1R)-1-phenylethyl]amino]-2-phenylselanylbutanoate
CID 101397119
methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
CID 15262419
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
(1R,2S)-1-hydroxy-1-phenyl-2-phenylselanylpentan-3-one
CID 101116588
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
methyl (4R)-4-hydroxy-5-phenylselanylpentanoate
CID 101347275
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate (CID 15322369) is dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate is CCN(CC)[C@H](C(=O)OC)[C@H]([Se]c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate?
The InChIKey is GLUUYFBKWHNXIF-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO4Se/c1-5-17(6-2)13(15(18)20-3)14(16(19)21-4)22-12-10-8-7-9-11-12/h7-11,13-14H,5-6H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate?
dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate has a molecular weight of 372.32 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate is sourced from PubChem (CID 15322369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).