[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate

C14H19NO4S — CID 50937000

IUPAC[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate
SMILESC[C@@H](/C=C/C(=O)N[C@H](C)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C14H19NO4S/c1-11(19-20(3,17)18)9-10-14(16)15-12(2)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,15,16)/b10-9+/t11-,12+/m0/s1
InChIKeyRJCQXEMSOSZVCZ-NYXKHXTOSA-N
MW297.38 g/mol
LogP1.78
Rot. Bonds6

About [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate

[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate (PubChem CID 50937000) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate
PubChem CID50937000
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate
SMILESC[C@@H](/C=C/C(=O)N[C@H](C)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C14H19NO4S/c1-11(19-20(3,17)18)9-10-14(16)15-12(2)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,15,16)/b10-9+/t11-,12+/m0/s1
InChIKeyRJCQXEMSOSZVCZ-NYXKHXTOSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate with MolForge

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Related Compounds

(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
4-oxo-4-(1-phenylethylamino)but-2-enoate
CID 4157089
ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate
CID 15360336
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
CID 44889670
(E)-3-phenyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]prop-2-enamide
CID 51411566
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
CID 60941499

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate?
The IUPAC name of [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate (CID 50937000) is [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate.
What is the SMILES notation for [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate?
The canonical SMILES for [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate is C[C@@H](/C=C/C(=O)N[C@H](C)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate?
The InChIKey is RJCQXEMSOSZVCZ-NYXKHXTOSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11(19-20(3,17)18)9-10-14(16)15-12(2)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,15,16)/b10-9+/t11-,12+/m0/s1.
What are the key properties of [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate?
[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate has a molecular weight of 297.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate is sourced from PubChem (CID 50937000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).