[3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate

C17H29N3O4 — CID 140659966

IUPAC[3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate
SMILESC=CCC[C@](NC(C)=O)(C(=O)NC(C)(C)C)C1CC(OC(N)=O)C1
InChIInChI=1S/C17H29N3O4/c1-6-7-8-17(19-11(2)21,14(22)20-16(3,4)5)12-9-13(10-12)24-15(18)23/h6,12-13H,1,7-10H2,2-5H3,(H2,18,23)(H,19,21)(H,20,22)/t12?,13?,17-/m1/s1
InChIKeyOZBRIJHIOIXQDN-QWQCLYJRSA-N
MW339.44 g/mol
LogP1.62
Rot. Bonds7

About [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate

[3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate (PubChem CID 140659966) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate.

Molecular Properties

Compound Name[3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate
PubChem CID140659966
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name[3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate
SMILESC=CCC[C@](NC(C)=O)(C(=O)NC(C)(C)C)C1CC(OC(N)=O)C1
InChIInChI=1S/C17H29N3O4/c1-6-7-8-17(19-11(2)21,14(22)20-16(3,4)5)12-9-13(10-12)24-15(18)23/h6,12-13H,1,7-10H2,2-5H3,(H2,18,23)(H,19,21)(H,20,22)/t12?,13?,17-/m1/s1
InChIKeyOZBRIJHIOIXQDN-QWQCLYJRSA-N
XLogP1.62
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate?
The IUPAC name of [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate (CID 140659966) is [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate.
What is the SMILES notation for [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate?
The canonical SMILES for [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate is C=CCC[C@](NC(C)=O)(C(=O)NC(C)(C)C)C1CC(OC(N)=O)C1.
What is the InChIKey of [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate?
The InChIKey is OZBRIJHIOIXQDN-QWQCLYJRSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-6-7-8-17(19-11(2)21,14(22)20-16(3,4)5)12-9-13(10-12)24-15(18)23/h6,12-13H,1,7-10H2,2-5H3,(H2,18,23)(H,19,21)(H,20,22)/t12?,13?,17-/m1/s1.
What are the key properties of [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate?
[3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate has a molecular weight of 339.44 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]cyclobutyl] carbamate is sourced from PubChem (CID 140659966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).