4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate

C22H37NO5 — CID 118867325

IUPAC4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@H](CCCC)COC(=O)C(CC=C)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO5/c1-7-10-13-18(23-19(24)14-11-8-2)16-27-21(26)17(12-9-3)15-20(25)28-22(4,5)6/h8-9,17-18H,2-3,7,10-16H2,1,4-6H3,(H,23,24)/t17?,18-/m1/s1
InChIKeyCQBBUOYZNIAVNQ-QRWMCTBCSA-N
MW395.54 g/mol
LogP4.09
Rot. Bonds14

About 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate

4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate (PubChem CID 118867325) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
PubChem CID118867325
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
SMILESC=CCCC(=O)N[C@H](CCCC)COC(=O)C(CC=C)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO5/c1-7-10-13-18(23-19(24)14-11-8-2)16-27-21(26)17(12-9-3)15-20(25)28-22(4,5)6/h8-9,17-18H,2-3,7,10-16H2,1,4-6H3,(H,23,24)/t17?,18-/m1/s1
InChIKeyCQBBUOYZNIAVNQ-QRWMCTBCSA-N
XLogP4.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate (CID 118867325) is 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate is C=CCCC(=O)N[C@H](CCCC)COC(=O)C(CC=C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate?
The InChIKey is CQBBUOYZNIAVNQ-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H37NO5/c1-7-10-13-18(23-19(24)14-11-8-2)16-27-21(26)17(12-9-3)15-20(25)28-22(4,5)6/h8-9,17-18H,2-3,7,10-16H2,1,4-6H3,(H,23,24)/t17?,18-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate?
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate has a molecular weight of 395.54 g/mol, XLogP of 4.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate is sourced from PubChem (CID 118867325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).