methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate

C19H21NO4 — CID 6448993

IUPACmethyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NCCC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H21NO4/c1-23-19(22)18(14-15-6-3-2-4-7-15)20-12-11-16(21)9-10-17-8-5-13-24-17/h2-10,13,18,20H,11-12,14H2,1H3/b10-9+/t18-/m0/s1
InChIKeyQWUUDRLPFVABOC-BBVFFXRHSA-N
MW327.38 g/mol
LogP2.63
Rot. Bonds9

About methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate (PubChem CID 6448993) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
PubChem CID6448993
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NCCC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H21NO4/c1-23-19(22)18(14-15-6-3-2-4-7-15)20-12-11-16(21)9-10-17-8-5-13-24-17/h2-10,13,18,20H,11-12,14H2,1H3/b10-9+/t18-/m0/s1
InChIKeyQWUUDRLPFVABOC-BBVFFXRHSA-N
XLogP2.63
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate (CID 6448993) is methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NCCC(=O)/C=C/c1ccco1.
What is the InChIKey of methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
The InChIKey is QWUUDRLPFVABOC-BBVFFXRHSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-19(22)18(14-15-6-3-2-4-7-15)20-12-11-16(21)9-10-17-8-5-13-24-17/h2-10,13,18,20H,11-12,14H2,1H3/b10-9+/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate has a molecular weight of 327.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6448993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).