(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide

C18H26N2O2 — CID 51003256

IUPAC(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide
SMILESC=CCN[C@@H](CC=C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-5-10-16(19-13-6-2)18(22)20(4)14(3)17(21)15-11-8-7-9-12-15/h5-9,11-12,14,16-17,19,21H,1-2,10,13H2,3-4H3/t14-,16-,17+/m0/s1
InChIKeyUQQMUBPSJZKVMT-BHYGNILZSA-N
MW302.42 g/mol
LogP2.29
Rot. Bonds9

About (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide

(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide (PubChem CID 51003256) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide
PubChem CID51003256
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide
SMILESC=CCN[C@@H](CC=C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-5-10-16(19-13-6-2)18(22)20(4)14(3)17(21)15-11-8-7-9-12-15/h5-9,11-12,14,16-17,19,21H,1-2,10,13H2,3-4H3/t14-,16-,17+/m0/s1
InChIKeyUQQMUBPSJZKVMT-BHYGNILZSA-N
XLogP2.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide?
The IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide (CID 51003256) is (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide?
The canonical SMILES for (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide is C=CCN[C@@H](CC=C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide?
The InChIKey is UQQMUBPSJZKVMT-BHYGNILZSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-10-16(19-13-6-2)18(22)20(4)14(3)17(21)15-11-8-7-9-12-15/h5-9,11-12,14,16-17,19,21H,1-2,10,13H2,3-4H3/t14-,16-,17+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide?
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide has a molecular weight of 302.42 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(prop-2-enylamino)pent-4-enamide is sourced from PubChem (CID 51003256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).