prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate

C18H33N3O3 — CID 91009021

IUPACprop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CC(C)C)C(=O)NC=CCCCCCCN
InChIInChI=1S/C18H33N3O3/c1-4-13-24-18(23)21-16(14-15(2)3)17(22)20-12-10-8-6-5-7-9-11-19/h4,10,12,15-16H,1,5-9,11,13-14,19H2,2-3H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyQEBYZZWUPOLHQQ-INIZCTEOSA-N
MW339.48 g/mol
LogP2.85
Rot. Bonds13

About prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 91009021) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID91009021
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nameprop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CC(C)C)C(=O)NC=CCCCCCCN
InChIInChI=1S/C18H33N3O3/c1-4-13-24-18(23)21-16(14-15(2)3)17(22)20-12-10-8-6-5-7-9-11-19/h4,10,12,15-16H,1,5-9,11,13-14,19H2,2-3H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyQEBYZZWUPOLHQQ-INIZCTEOSA-N
XLogP2.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 91009021) is prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate is C=CCOC(=O)N[C@@H](CC(C)C)C(=O)NC=CCCCCCCN.
What is the InChIKey of prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QEBYZZWUPOLHQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-4-13-24-18(23)21-16(14-15(2)3)17(22)20-12-10-8-6-5-7-9-11-19/h4,10,12,15-16H,1,5-9,11,13-14,19H2,2-3H3,(H,20,22)(H,21,23)/t16-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 339.48 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).