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

C19H29NO4S — CID 10451622

IUPACtert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate
SMILESCSCCCC(NCCC(=O)/C=C/c1ccco1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4S/c1-19(2,3)24-18(22)17(8-6-14-25-4)20-12-11-15(21)9-10-16-7-5-13-23-16/h5,7,9-10,13,17,20H,6,8,11-12,14H2,1-4H3/b10-9+
InChIKeyQKMQPRKFPCWZMH-MDZDMXLPSA-N
MW367.51 g/mol
LogP3.70
Rot. Bonds11

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

tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate (PubChem CID 10451622) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate
PubChem CID10451622
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nametert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate
SMILESCSCCCC(NCCC(=O)/C=C/c1ccco1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4S/c1-19(2,3)24-18(22)17(8-6-14-25-4)20-12-11-15(21)9-10-16-7-5-13-23-16/h5,7,9-10,13,17,20H,6,8,11-12,14H2,1-4H3/b10-9+
InChIKeyQKMQPRKFPCWZMH-MDZDMXLPSA-N
XLogP3.70
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.70
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

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
3-(furan-2-yl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)prop-2-enamide
CID 71960787
2-(Furan-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 3279997
methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate
CID 102503098
Ethyl 2-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]propanoate
CID 61498233
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoate
CID 6304620
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 7996867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate?
The IUPAC name of tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate (CID 10451622) is tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate.
What is the SMILES notation for tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate?
The canonical SMILES for tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate is CSCCCC(NCCC(=O)/C=C/c1ccco1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate?
The InChIKey is QKMQPRKFPCWZMH-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-19(2,3)24-18(22)17(8-6-14-25-4)20-12-11-15(21)9-10-16-7-5-13-23-16/h5,7,9-10,13,17,20H,6,8,11-12,14H2,1-4H3/b10-9+.
What are the key properties of tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate?
tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate has a molecular weight of 367.51 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate is sourced from PubChem (CID 10451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).