methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C21H31NO6Se — CID 132918849

IUPACmethyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C[Se]Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6Se/c1-20(2,3)27-18(24)22(19(25)28-21(4,5)6)16(17(23)26-7)14-29-13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3/t16-/m0/s1
InChIKeyWAEDXYCTNNALGF-INIZCTEOSA-N
MW472.44 g/mol
LogP4.02
Rot. Bonds6

About methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 132918849) has the molecular formula C21H31NO6Se and a molecular weight of 472.44 g/mol. Its IUPAC name is methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID132918849
Molecular FormulaC21H31NO6Se
Molecular Weight472.44 g/mol
Exact Mass473.13
IUPAC Namemethyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C[Se]Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO6Se/c1-20(2,3)27-18(24)22(19(25)28-21(4,5)6)16(17(23)26-7)14-29-13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3/t16-/m0/s1
InChIKeyWAEDXYCTNNALGF-INIZCTEOSA-N
XLogP4.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
CID 146165392
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 72302464
1-O-tert-butyl 6-O-methyl (6R)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
CID 176761438
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 176761693
Methyl 2-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177220388
Methyl 2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 178080348
ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate
CID 53487157
t-Butyl 2-dimethylamino-5-phenyl-4-pentenoate
CID 86040938
methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102048645

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 132918849) is methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](C[Se]Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is WAEDXYCTNNALGF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31NO6Se/c1-20(2,3)27-18(24)22(19(25)28-21(4,5)6)16(17(23)26-7)14-29-13-15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3/t16-/m0/s1.
What are the key properties of methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 472.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylselanyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 132918849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).