tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate

C24H35NO2 — CID 11176148

IUPACtert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)[C@H](/C=C/C)N(CC=C)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H35NO2/c1-8-14-21(23(26)27-24(5,6)7)22(15-9-2)25(18-10-3)19(4)20-16-12-11-13-17-20/h8-13,15-17,19,21-22H,1,3,14,18H2,2,4-7H3/b15-9+/t19-,21?,22-/m0/s1
InChIKeyZLDOVFKBAFLGDI-IWEUAVHBSA-N
MW369.55 g/mol
LogP5.71
Rot. Bonds10

About tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate

tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate (PubChem CID 11176148) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate
PubChem CID11176148
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Nametert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)[C@H](/C=C/C)N(CC=C)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H35NO2/c1-8-14-21(23(26)27-24(5,6)7)22(15-9-2)25(18-10-3)19(4)20-16-12-11-13-17-20/h8-13,15-17,19,21-22H,1,3,14,18H2,2,4-7H3/b15-9+/t19-,21?,22-/m0/s1
InChIKeyZLDOVFKBAFLGDI-IWEUAVHBSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate?
The IUPAC name of tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate (CID 11176148) is tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate is C=CCC(C(=O)OC(C)(C)C)[C@H](/C=C/C)N(CC=C)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate?
The InChIKey is ZLDOVFKBAFLGDI-IWEUAVHBSA-N. The full InChI is InChI=1S/C24H35NO2/c1-8-14-21(23(26)27-24(5,6)7)22(15-9-2)25(18-10-3)19(4)20-16-12-11-13-17-20/h8-13,15-17,19,21-22H,1,3,14,18H2,2,4-7H3/b15-9+/t19-,21?,22-/m0/s1.
What are the key properties of tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate?
tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate has a molecular weight of 369.55 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate is sourced from PubChem (CID 11176148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).