[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate

C21H25NO2 — CID 11484132

IUPAC[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H](Cc1ccccc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-4-21(24-17(3)23)20(15-18-11-7-5-8-12-18)22-16(2)19-13-9-6-10-14-19/h4-14,16,20-22H,1,15H2,2-3H3/t16-,20-,21-/m1/s1
InChIKeyDHZOWPZVYASDHC-MAODMQOUSA-N
MW323.44 g/mol
LogP4.07
Rot. Bonds8

About [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate

[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate (PubChem CID 11484132) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate
PubChem CID11484132
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H](Cc1ccccc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-4-21(24-17(3)23)20(15-18-11-7-5-8-12-18)22-16(2)19-13-9-6-10-14-19/h4-14,16,20-22H,1,15H2,2-3H3/t16-,20-,21-/m1/s1
InChIKeyDHZOWPZVYASDHC-MAODMQOUSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] acetate
CID 67657735
(3R,4S)-4-methyl-N-[(1R)-1-phenylethyl]hex-5-en-3-amine
CID 134858185
[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate
CID 101117246
(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
CID 101057436
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
CID 57341496
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
2-benzyl-N,N'-bis(1-phenylethyl)propanediamide
CID 3756499
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[(2R)-2-[[(1S)-1-phenylethyl]amino]-3-phenylmethoxypropyl] acetate
CID 11110232

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate?
The IUPAC name of [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate (CID 11484132) is [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@@H](Cc1ccccc1)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate?
The InChIKey is DHZOWPZVYASDHC-MAODMQOUSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-21(24-17(3)23)20(15-18-11-7-5-8-12-18)22-16(2)19-13-9-6-10-14-19/h4-14,16,20-22H,1,15H2,2-3H3/t16-,20-,21-/m1/s1.
What are the key properties of [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate?
[(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate has a molecular weight of 323.44 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-phenyl-4-[[(1R)-1-phenylethyl]amino]pent-1-en-3-yl] acetate is sourced from PubChem (CID 11484132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).