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

C22H27NO4 — CID 6444236

IUPACbutyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
SMILESCCCCOC(=O)[C@H](Cc1ccccc1)NCCC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H27NO4/c1-2-3-15-27-22(25)21(17-18-8-5-4-6-9-18)23-14-13-19(24)11-12-20-10-7-16-26-20/h4-12,16,21,23H,2-3,13-15,17H2,1H3/b12-11+/t21-/m0/s1
InChIKeyMDNDOHPJDIDCLS-VIOKTNGOSA-N
MW369.46 g/mol
LogP3.80
Rot. Bonds12

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

butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate (PubChem CID 6444236) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
PubChem CID6444236
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namebutyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate
SMILESCCCCOC(=O)[C@H](Cc1ccccc1)NCCC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H27NO4/c1-2-3-15-27-22(25)21(17-18-8-5-4-6-9-18)23-14-13-19(24)11-12-20-10-7-16-26-20/h4-12,16,21,23H,2-3,13-15,17H2,1H3/b12-11+/t21-/m0/s1
InChIKeyMDNDOHPJDIDCLS-VIOKTNGOSA-N
XLogP3.80
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
The IUPAC name of butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate (CID 6444236) is butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate.
What is the SMILES notation for butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
The canonical SMILES for butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate is CCCCOC(=O)[C@H](Cc1ccccc1)NCCC(=O)/C=C/c1ccco1.
What is the InChIKey of butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
The InChIKey is MDNDOHPJDIDCLS-VIOKTNGOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-3-15-27-22(25)21(17-18-8-5-4-6-9-18)23-14-13-19(24)11-12-20-10-7-16-26-20/h4-12,16,21,23H,2-3,13-15,17H2,1H3/b12-11+/t21-/m0/s1.
What are the key properties of butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate?
butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate has a molecular weight of 369.46 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6444236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).