propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate

C18H27NO2 — CID 11358229

IUPACpropan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate
SMILESC/C=C/C[C@H](CC(=O)OC(C)C)N[C@H](C)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-5-6-12-17(13-18(20)21-14(2)3)19-15(4)16-10-8-7-9-11-16/h5-11,14-15,17,19H,12-13H2,1-4H3/b6-5+/t15-,17-/m1/s1
InChIKeyQQDMHEHRFILFLI-AMFYOEQGSA-N
MW289.42 g/mol
LogP4.01
Rot. Bonds8

About propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate

propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate (PubChem CID 11358229) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate
PubChem CID11358229
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namepropan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate
SMILESC/C=C/C[C@H](CC(=O)OC(C)C)N[C@H](C)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-5-6-12-17(13-18(20)21-14(2)3)19-15(4)16-10-8-7-9-11-16/h5-11,14-15,17,19H,12-13H2,1-4H3/b6-5+/t15-,17-/m1/s1
InChIKeyQQDMHEHRFILFLI-AMFYOEQGSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate with MolForge

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Related Compounds

dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
CID 11822956
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(E)-3-(1-phenylethylamino)hex-4-enoic acid
CID 70277932
methyl 2-phenylhex-4-enoate
CID 141185877
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
(Z)-3-phenylhept-5-en-2-one
CID 5363833
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
CID 67829395
propan-2-yl 4-phenylhexanoate
CID 144552078
[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium
CID 10644910

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate?
The IUPAC name of propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate (CID 11358229) is propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate.
What is the SMILES notation for propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate?
The canonical SMILES for propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate is C/C=C/C[C@H](CC(=O)OC(C)C)N[C@H](C)c1ccccc1.
What is the InChIKey of propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate?
The InChIKey is QQDMHEHRFILFLI-AMFYOEQGSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-6-12-17(13-18(20)21-14(2)3)19-15(4)16-10-8-7-9-11-16/h5-11,14-15,17,19H,12-13H2,1-4H3/b6-5+/t15-,17-/m1/s1.
What are the key properties of propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate?
propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate has a molecular weight of 289.42 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate is sourced from PubChem (CID 11358229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).