tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate

C24H31NO2 — CID 86755237

IUPACtert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
SMILESC=CCN([C@H](CC(=O)OC(C)(C)C)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H31NO2/c1-6-17-25(19(2)20-13-9-7-10-14-20)22(21-15-11-8-12-16-21)18-23(26)27-24(3,4)5/h6-16,19,22H,1,17-18H2,2-5H3/t19-,22+/m0/s1
InChIKeyQQDBXALSNZNIAF-SIKLNZKXSA-N
MW365.52 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate

tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate (PubChem CID 86755237) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
PubChem CID86755237
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Nametert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
SMILESC=CCN([C@H](CC(=O)OC(C)(C)C)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H31NO2/c1-6-17-25(19(2)20-13-9-7-10-14-20)22(21-15-11-8-12-16-21)18-23(26)27-24(3,4)5/h6-16,19,22H,1,17-18H2,2-5H3/t19-,22+/m0/s1
InChIKeyQQDBXALSNZNIAF-SIKLNZKXSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
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

tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 19350235
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
CID 10991994
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70279738
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
CID 140935723
(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
CID 54367902
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 122472814

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate?
The IUPAC name of tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate (CID 86755237) is tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate.
What is the SMILES notation for tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate?
The canonical SMILES for tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate is C=CCN([C@H](CC(=O)OC(C)(C)C)c1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate?
The InChIKey is QQDBXALSNZNIAF-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H31NO2/c1-6-17-25(19(2)20-13-9-7-10-14-20)22(21-15-11-8-12-16-21)18-23(26)27-24(3,4)5/h6-16,19,22H,1,17-18H2,2-5H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate?
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate has a molecular weight of 365.52 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate is sourced from PubChem (CID 86755237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).