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

C18H27NO4S — CID 3074528

IUPACbutyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)[C@H](CCSC)NCCC(=O)C=Cc1ccco1
InChIInChI=1S/C18H27NO4S/c1-3-4-12-23-18(21)17(10-14-24-2)19-11-9-15(20)7-8-16-6-5-13-22-16/h5-8,13,17,19H,3-4,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyOPKAUDJMFWUKND-KRWDZBQOSA-N
MW353.48 g/mol
LogP3.31
Rot. Bonds13

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

butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate (PubChem CID 3074528) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate
PubChem CID3074528
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Namebutyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)[C@H](CCSC)NCCC(=O)C=Cc1ccco1
InChIInChI=1S/C18H27NO4S/c1-3-4-12-23-18(21)17(10-14-24-2)19-11-9-15(20)7-8-16-6-5-13-22-16/h5-8,13,17,19H,3-4,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyOPKAUDJMFWUKND-KRWDZBQOSA-N
XLogP3.31
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-cyclopentyl-2-(furan-2-ylmethylsulfanyl)acetamide
CID 2375381
L-Leucine, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, methyl ester
CID 6448991
L-Isoleucine, N-(5-(2-furanyl)-3-oxo-4-pentenyl)-, butyl ester, (E)-
CID 6448992
L-Methionine, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, methyl ester, (E)-
CID 6448994
L-Methionine, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, butyl ester
CID 6448995
L-Glutamic acid, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, dimethyl ester
CID 6449127
L-Isoleucine, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, methyl ester
CID 6449388
1-ethylsulfonyl-N-(furan-2-ylmethyl)propan-2-amine
CID 75371383
Pent-4-enyl 2-(furan-2-ylmethylamino)butanoate
CID 178549
2-(Furan-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 3279997
N-(2-Furfurylideneacetyl)glycine methyl ester
CID 5800159
methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate
CID 102503098

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate (CID 3074528) is butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate is CCCCOC(=O)[C@H](CCSC)NCCC(=O)C=Cc1ccco1.
What is the InChIKey of butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OPKAUDJMFWUKND-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-3-4-12-23-18(21)17(10-14-24-2)19-11-9-15(20)7-8-16-6-5-13-22-16/h5-8,13,17,19H,3-4,9-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate?
butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 353.48 g/mol, XLogP of 3.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3074528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).