tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate

C23H40N2O7 — CID 170188445

IUPACtert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
SMILESCN(C)C(=O)/C=C/CCC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O7/c1-21(2,3)30-18(27)16(14-12-13-15-17(26)24(10)11)25(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h13,15-16H,12,14H2,1-11H3/b15-13+
InChIKeyKXNKKGNSNMEXAG-FYWRMAATSA-N
MW456.58 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate

tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate (PubChem CID 170188445) has the molecular formula C23H40N2O7 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
PubChem CID170188445
Molecular FormulaC23H40N2O7
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Nametert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
SMILESCN(C)C(=O)/C=C/CCC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O7/c1-21(2,3)30-18(27)16(14-12-13-15-17(26)24(10)11)25(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h13,15-16H,12,14H2,1-11H3/b15-13+
InChIKeyKXNKKGNSNMEXAG-FYWRMAATSA-N
XLogP4.29
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid
CID 25194368
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate
CID 101202392
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-oxohexanoate
CID 12003938
1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate?
The IUPAC name of tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate (CID 170188445) is tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate.
What is the SMILES notation for tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate?
The canonical SMILES for tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate is CN(C)C(=O)/C=C/CCC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate?
The InChIKey is KXNKKGNSNMEXAG-FYWRMAATSA-N. The full InChI is InChI=1S/C23H40N2O7/c1-21(2,3)30-18(27)16(14-12-13-15-17(26)24(10)11)25(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h13,15-16H,12,14H2,1-11H3/b15-13+.
What are the key properties of tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate?
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate has a molecular weight of 456.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate is sourced from PubChem (CID 170188445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).