5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C16H27NO6 — CID 10544326

IUPAC5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H27NO6/c1-10(12(18)21-8)9-11(13(19)22-15(2,3)4)17-14(20)23-16(5,6)7/h11H,1,9H2,2-8H3,(H,17,20)/t11-/m0/s1
InChIKeySBPOVQCHHAKWCF-NSHDSACASA-N
MW329.39 g/mol
LogP2.34
Rot. Bonds5

About 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 10544326) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID10544326
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H27NO6/c1-10(12(18)21-8)9-11(13(19)22-15(2,3)4)17-14(20)23-16(5,6)7/h11H,1,9H2,2-8H3,(H,17,20)/t11-/m0/s1
InChIKeySBPOVQCHHAKWCF-NSHDSACASA-N
XLogP2.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 10544326) is 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is SBPOVQCHHAKWCF-NSHDSACASA-N. The full InChI is InChI=1S/C16H27NO6/c1-10(12(18)21-8)9-11(13(19)22-15(2,3)4)17-14(20)23-16(5,6)7/h11H,1,9H2,2-8H3,(H,17,20)/t11-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 329.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 10544326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).