(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate

C20H27NO4S — CID 90882414

IUPAC(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate
SMILESC=Cc1ccc(COC(=O)CCSCC(C=O)CC(C)NC(C)=O)cc1
InChIInChI=1S/C20H27NO4S/c1-4-17-5-7-18(8-6-17)13-25-20(24)9-10-26-14-19(12-22)11-15(2)21-16(3)23/h4-8,12,15,19H,1,9-11,13-14H2,2-3H3,(H,21,23)
InChIKeyRGMXYXJCHIXZAE-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.23
Rot. Bonds12

About (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate

(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate (PubChem CID 90882414) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate
PubChem CID90882414
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate
SMILESC=Cc1ccc(COC(=O)CCSCC(C=O)CC(C)NC(C)=O)cc1
InChIInChI=1S/C20H27NO4S/c1-4-17-5-7-18(8-6-17)13-25-20(24)9-10-26-14-19(12-22)11-15(2)21-16(3)23/h4-8,12,15,19H,1,9-11,13-14H2,2-3H3,(H,21,23)
InChIKeyRGMXYXJCHIXZAE-UHFFFAOYSA-N
XLogP3.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(2S)-2-amino-5-[(4-ethenylphenyl)methoxy]-5-oxopentanoic acid
CID 67951060
(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
CID 102125035
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 10709356
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate
CID 135243274
2-[3-(2,4-diacetamidopentylsulfanyl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 59685866
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
2-(4-acetamido-2-amino-2-formylpentyl)sulfanylethyl 4-ethenylbenzoate
CID 58875495
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate?
The IUPAC name of (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate (CID 90882414) is (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate is C=Cc1ccc(COC(=O)CCSCC(C=O)CC(C)NC(C)=O)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate?
The InChIKey is RGMXYXJCHIXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-4-17-5-7-18(8-6-17)13-25-20(24)9-10-26-14-19(12-22)11-15(2)21-16(3)23/h4-8,12,15,19H,1,9-11,13-14H2,2-3H3,(H,21,23).
What are the key properties of (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate?
(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate has a molecular weight of 377.51 g/mol, XLogP of 3.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate is sourced from PubChem (CID 90882414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).