1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid

C24H31NO6S — CID 66672517

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H27NO2S.C4H4O4/c1-20(21,15-22)14-13-17-11-12-19(24-17)18(23)10-6-5-9-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-4,7-8,11-12,22H,5-6,9-10,13-15,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZGCPJYVVKXYUMO-BTJKTKAUSA-N
MW461.58 g/mol
LogP3.70
Rot. Bonds12

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid (PubChem CID 66672517) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
PubChem CID66672517
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H27NO2S.C4H4O4/c1-20(21,15-22)14-13-17-11-12-19(24-17)18(23)10-6-5-9-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-4,7-8,11-12,22H,5-6,9-10,13-15,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZGCPJYVVKXYUMO-BTJKTKAUSA-N
XLogP3.70
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.70
H-Bond Donors ≤ 54
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

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
2-amino-2-methyl-4-[5-[(E)-6-phenylhex-1-enyl]thiophen-2-yl]butan-1-ol
CID 10132222
2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid
CID 69339258
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid (CID 66672517) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid is CC(N)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid?
The InChIKey is ZGCPJYVVKXYUMO-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H27NO2S.C4H4O4/c1-20(21,15-22)14-13-17-11-12-19(24-17)18(23)10-6-5-9-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-4,7-8,11-12,22H,5-6,9-10,13-15,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid has a molecular weight of 461.58 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 66672517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).