tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate

C19H34N2O4 — CID 118516306

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate
SMILESCCC/C=C/[C@H](CC(C)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H34N2O4/c1-8-9-10-11-15(12-14(4)22)20-17(23)16(13(2)3)21-18(24)25-19(5,6)7/h10-11,13,15-16H,8-9,12H2,1-7H3,(H,20,23)(H,21,24)/b11-10+/t15-,16+/m1/s1
InChIKeyWMFGFUFCZDYTAC-PCCNWKQFSA-N
MW354.49 g/mol
LogP3.36
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate (PubChem CID 118516306) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate
PubChem CID118516306
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate
SMILESCCC/C=C/[C@H](CC(C)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H34N2O4/c1-8-9-10-11-15(12-14(4)22)20-17(23)16(13(2)3)21-18(24)25-19(5,6)7/h10-11,13,15-16H,8-9,12H2,1-7H3,(H,20,23)(H,21,24)/b11-10+/t15-,16+/m1/s1
InChIKeyWMFGFUFCZDYTAC-PCCNWKQFSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate (CID 118516306) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate is CCC/C=C/[C@H](CC(C)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate?
The InChIKey is WMFGFUFCZDYTAC-PCCNWKQFSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-8-9-10-11-15(12-14(4)22)20-17(23)16(13(2)3)21-18(24)25-19(5,6)7/h10-11,13,15-16H,8-9,12H2,1-7H3,(H,20,23)(H,21,24)/b11-10+/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate has a molecular weight of 354.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(E,4S)-2-oxonon-5-en-4-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 118516306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).