tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate

C20H31NO4Se — CID 11080526

IUPACtert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate
SMILES[2H]C([2H])([2H])[C@H](C[Se]c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4Se/c1-14(13-26-15-11-9-8-10-12-15)16(17(22)24-19(2,3)4)21-18(23)25-20(5,6)7/h8-12,14,16H,13H2,1-7H3,(H,21,23)/t14-,16-/m1/s1/i1D3
InChIKeyGXSHXEPAGFALAT-DORLDZBJSA-N
MW431.45 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate

tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate (PubChem CID 11080526) has the molecular formula C20H31NO4Se and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate
PubChem CID11080526
Molecular FormulaC20H31NO4Se
Molecular Weight431.45 g/mol
Exact Mass432.16
IUPAC Nametert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate
SMILES[2H]C([2H])([2H])[C@H](C[Se]c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4Se/c1-14(13-26-15-11-9-8-10-12-15)16(17(22)24-19(2,3)4)21-18(23)25-20(5,6)7/h8-12,14,16H,13H2,1-7H3,(H,21,23)/t14-,16-/m1/s1/i1D3
InChIKeyGXSHXEPAGFALAT-DORLDZBJSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628245
tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628246
4-O-tert-butyl 1-O-methyl (3S)-2-phenylselanyl-3-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 101988132
3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130221340
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
CID 11121876
methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11517049
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoate
CID 11523310
(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 15453554
tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
CID 24874554
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
CID 72999342
Methyl 3-methyl-2-(3-phenyltellanylpropanoylamino)butanoate
CID 74407382
Methyl 3-methyl-2-(4-phenyltellanylbutanoylamino)butanoate
CID 74407383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate?
The IUPAC name of tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate (CID 11080526) is tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate.
What is the SMILES notation for tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate?
The canonical SMILES for tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate is [2H]C([2H])([2H])[C@H](C[Se]c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate?
The InChIKey is GXSHXEPAGFALAT-DORLDZBJSA-N. The full InChI is InChI=1S/C20H31NO4Se/c1-14(13-26-15-11-9-8-10-12-15)16(17(22)24-19(2,3)4)21-18(23)25-20(5,6)7/h8-12,14,16H,13H2,1-7H3,(H,21,23)/t14-,16-/m1/s1/i1D3.
What are the key properties of tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate?
tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate has a molecular weight of 431.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-4,4,4-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylselanylmethyl)butanoate is sourced from PubChem (CID 11080526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).