propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate

C18H23NO5S — CID 55439937

IUPACpropan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)CC1C=CS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C18H23NO5S/c1-13(2)24-18(21)11-16(15-6-4-3-5-7-15)19-17(20)10-14-8-9-25(22,23)12-14/h3-9,13-14,16H,10-12H2,1-2H3,(H,19,20)
InChIKeyKPQQRIAPQCNFJN-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.13
Rot. Bonds7

About propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 55439937) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID55439937
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Namepropan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)CC1C=CS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C18H23NO5S/c1-13(2)24-18(21)11-16(15-6-4-3-5-7-15)19-17(20)10-14-8-9-25(22,23)12-14/h3-9,13-14,16H,10-12H2,1-2H3,(H,19,20)
InChIKeyKPQQRIAPQCNFJN-UHFFFAOYSA-N
XLogP2.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 17495507
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
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CID 43048320
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CID 122034366
propan-2-yl 3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 55439728
propan-2-yl (3S)-3-phenyl-3-(3-pyrazol-1-ylpropanoylamino)propanoate
CID 94194144
propan-2-yl 3-phenyl-3-(3-thiophen-3-ylpropanoylamino)propanoate
CID 134017831
propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
CID 24516279
propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
CID 120618939
propan-2-yl 3-[[2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 134009754

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate (CID 55439937) is propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)CC1C=CS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is KPQQRIAPQCNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-13(2)24-18(21)11-16(15-6-4-3-5-7-15)19-17(20)10-14-8-9-25(22,23)12-14/h3-9,13-14,16H,10-12H2,1-2H3,(H,19,20).
What are the key properties of propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 365.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 55439937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).