methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H22ClNO4Se — CID 11517049

IUPACmethyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4Se/c1-10(23-12-8-6-11(17)7-9-12)13(14(19)21-5)18-15(20)22-16(2,3)4/h6-10,13H,1-5H3,(H,18,20)/t10-,13+/m1/s1
InChIKeyVZONTMFTTHOEDT-MFKMUULPSA-N
MW406.77 g/mol
LogP2.54
Rot. Bonds5

About methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11517049) has the molecular formula C16H22ClNO4Se and a molecular weight of 406.77 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11517049
Molecular FormulaC16H22ClNO4Se
Molecular Weight406.77 g/mol
Exact Mass407.04
IUPAC Namemethyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4Se/c1-10(23-12-8-6-11(17)7-9-12)13(14(19)21-5)18-15(20)22-16(2,3)4/h6-10,13H,1-5H3,(H,18,20)/t10-,13+/m1/s1
InChIKeyVZONTMFTTHOEDT-MFKMUULPSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
CID 11121876
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoate
CID 11523310
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
CID 72999342
methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]acetate
CID 102048649
methyl (2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 15383275
methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 58632899
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid
CID 59432022
methyl (2S)-5-(3,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 69593349
Methyl 5-(3,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 69593350
methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 10249034
(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
CID 10619262
tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate
CID 11080526

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11517049) is methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)[Se]c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VZONTMFTTHOEDT-MFKMUULPSA-N. The full InChI is InChI=1S/C16H22ClNO4Se/c1-10(23-12-8-6-11(17)7-9-12)13(14(19)21-5)18-15(20)22-16(2,3)4/h6-10,13H,1-5H3,(H,18,20)/t10-,13+/m1/s1.
What are the key properties of methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 406.77 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11517049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).