1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C20H35NO8 — CID 11165987

IUPAC1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO8/c1-18(2,3)27-15(23)13(11-12-14(22)26-10)21(16(24)28-19(4,5)6)17(25)29-20(7,8)9/h13H,11-12H2,1-10H3/t13-/m0/s1
InChIKeyJCNYAGHJQJIHJC-ZDUSSCGKSA-N
MW417.50 g/mol
LogP3.82
Rot. Bonds5

About 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 11165987) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID11165987
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO8/c1-18(2,3)27-15(23)13(11-12-14(22)26-10)21(16(24)28-19(4,5)6)17(25)29-20(7,8)9/h13H,11-12H2,1-10H3/t13-/m0/s1
InChIKeyJCNYAGHJQJIHJC-ZDUSSCGKSA-N
XLogP3.82
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 11165987) is 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is JCNYAGHJQJIHJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H35NO8/c1-18(2,3)27-15(23)13(11-12-14(22)26-10)21(16(24)28-19(4,5)6)17(25)29-20(7,8)9/h13H,11-12H2,1-10H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 417.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 11165987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).