(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate

C21H32N2O3S — CID 135243274

IUPAC(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate
SMILESC=Cc1ccc(COC(=O)CC[C@H](NC(C)CC)C(=O)C(C)CNS)cc1
InChIInChI=1S/C21H32N2O3S/c1-5-16(4)23-19(21(25)15(3)13-22-27)11-12-20(24)26-14-18-9-7-17(6-2)8-10-18/h6-10,15-16,19,22-23,27H,2,5,11-14H2,1,3-4H3/t15?,16?,19-/m0/s1
InChIKeyJPWGBSOMOZWRHC-RJYAGPCLSA-N
MW392.57 g/mol
LogP3.55
Rot. Bonds13

About (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate

(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate (PubChem CID 135243274) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate
PubChem CID135243274
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate
SMILESC=Cc1ccc(COC(=O)CC[C@H](NC(C)CC)C(=O)C(C)CNS)cc1
InChIInChI=1S/C21H32N2O3S/c1-5-16(4)23-19(21(25)15(3)13-22-27)11-12-20(24)26-14-18-9-7-17(6-2)8-10-18/h6-10,15-16,19,22-23,27H,2,5,11-14H2,1,3-4H3/t15?,16?,19-/m0/s1
InChIKeyJPWGBSOMOZWRHC-RJYAGPCLSA-N
XLogP3.55
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[(4-ethenylphenyl)methoxy]-5-oxopentanoic acid
CID 67951060
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
CID 102125035
[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate
CID 122429886
(4-ethenylphenyl)methyl 3-(4-acetamido-2-formylpentyl)sulfanylpropanoate
CID 90882414
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
(4-ethenylphenyl)methoxy-hydroxy-dimethoxysilane
CID 142669259
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate?
The IUPAC name of (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate (CID 135243274) is (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate?
The canonical SMILES for (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate is C=Cc1ccc(COC(=O)CC[C@H](NC(C)CC)C(=O)C(C)CNS)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate?
The InChIKey is JPWGBSOMOZWRHC-RJYAGPCLSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-5-16(4)23-19(21(25)15(3)13-22-27)11-12-20(24)26-14-18-9-7-17(6-2)8-10-18/h6-10,15-16,19,22-23,27H,2,5,11-14H2,1,3-4H3/t15?,16?,19-/m0/s1.
What are the key properties of (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate?
(4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate has a molecular weight of 392.57 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl (4S)-4-(butan-2-ylamino)-6-methyl-5-oxo-7-(sulfanylamino)heptanoate is sourced from PubChem (CID 135243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).