ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate

C15H23NO2 — CID 15953208

IUPACethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate
SMILESC=C=CCN(CC=C=C)[C@H](C(=O)OCC)C(C)C
InChIInChI=1S/C15H23NO2/c1-6-9-11-16(12-10-7-2)14(13(4)5)15(17)18-8-3/h9-10,13-14H,1-2,8,11-12H2,3-5H3/t14-/m0/s1
InChIKeyDBKRHJKXOJEAFA-AWEZNQCLSA-N
MW249.35 g/mol
LogP2.56
Rot. Bonds8

About ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate

ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate (PubChem CID 15953208) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate
PubChem CID15953208
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate
SMILESC=C=CCN(CC=C=C)[C@H](C(=O)OCC)C(C)C
InChIInChI=1S/C15H23NO2/c1-6-9-11-16(12-10-7-2)14(13(4)5)15(17)18-8-3/h9-10,13-14H,1-2,8,11-12H2,3-5H3/t14-/m0/s1
InChIKeyDBKRHJKXOJEAFA-AWEZNQCLSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate (CID 15953208) is ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate is C=C=CCN(CC=C=C)[C@H](C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate?
The InChIKey is DBKRHJKXOJEAFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-9-11-16(12-10-7-2)14(13(4)5)15(17)18-8-3/h9-10,13-14H,1-2,8,11-12H2,3-5H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate?
ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate has a molecular weight of 249.35 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[bis(buta-2,3-dienyl)amino]-3-methylbutanoate is sourced from PubChem (CID 15953208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).