methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate

C18H23NO4 — CID 71659217

IUPACmethyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C18H23NO4/c1-13(2)17(18(22)23-3)19-16(21)12-11-15(20)10-9-14-7-5-4-6-8-14/h4-10,13,17H,11-12H2,1-3H3,(H,19,21)/b10-9+/t17-/m0/s1
InChIKeyFGVKINRIFWSXPZ-FVNWOWOISA-N
MW317.38 g/mol
LogP2.36
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate (PubChem CID 71659217) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate
PubChem CID71659217
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C18H23NO4/c1-13(2)17(18(22)23-3)19-16(21)12-11-15(20)10-9-14-7-5-4-6-8-14/h4-10,13,17H,11-12H2,1-3H3,(H,19,21)/b10-9+/t17-/m0/s1
InChIKeyFGVKINRIFWSXPZ-FVNWOWOISA-N
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate (CID 71659217) is methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)CCC(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate?
The InChIKey is FGVKINRIFWSXPZ-FVNWOWOISA-N. The full InChI is InChI=1S/C18H23NO4/c1-13(2)17(18(22)23-3)19-16(21)12-11-15(20)10-9-14-7-5-4-6-8-14/h4-10,13,17H,11-12H2,1-3H3,(H,19,21)/b10-9+/t17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate has a molecular weight of 317.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]butanoate is sourced from PubChem (CID 71659217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).