tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate

C23H34INO6 — CID 138963427

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(I)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34INO6/c1-21(2,3)29-18(26)17(14-15-10-12-16(24)13-11-15)25(19(27)30-22(4,5)6)20(28)31-23(7,8)9/h10-13,17H,14H2,1-9H3/t17-/m0/s1
InChIKeyTTYAYSTVFPPCNX-KRWDZBQOSA-N
MW547.43 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate (PubChem CID 138963427) has the molecular formula C23H34INO6 and a molecular weight of 547.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate
PubChem CID138963427
Molecular FormulaC23H34INO6
Molecular Weight547.43 g/mol
Exact Mass547.14
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(I)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34INO6/c1-21(2,3)29-18(26)17(14-15-10-12-16(24)13-11-15)25(19(27)30-22(4,5)6)20(28)31-23(7,8)9/h10-13,17H,14H2,1-9H3/t17-/m0/s1
InChIKeyTTYAYSTVFPPCNX-KRWDZBQOSA-N
XLogP5.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate (CID 138963427) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(I)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate?
The InChIKey is TTYAYSTVFPPCNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34INO6/c1-21(2,3)29-18(26)17(14-15-10-12-16(24)13-11-15)25(19(27)30-22(4,5)6)20(28)31-23(7,8)9/h10-13,17H,14H2,1-9H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate has a molecular weight of 547.43 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 138963427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).