[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate

C18H26N2O4S — CID 93275939

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)N[C@H](CC(=O)O[C@@H](C)C(=O)N1CCCCCC1)c1cccs1
InChIInChI=1S/C18H26N2O4S/c1-13(18(23)20-9-5-3-4-6-10-20)24-17(22)12-15(19-14(2)21)16-8-7-11-25-16/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-,15+/m0/s1
InChIKeyXQPSLVOGUIHPCJ-DZGCQCFKSA-N
MW366.48 g/mol
LogP2.65
Rot. Bonds6

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 93275939) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID93275939
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)N[C@H](CC(=O)O[C@@H](C)C(=O)N1CCCCCC1)c1cccs1
InChIInChI=1S/C18H26N2O4S/c1-13(18(23)20-9-5-3-4-6-10-20)24-17(22)12-15(19-14(2)21)16-8-7-11-25-16/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-,15+/m0/s1
InChIKeyXQPSLVOGUIHPCJ-DZGCQCFKSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727652
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide
CID 55727099
1-pyrrolidin-1-yl-2-(1-thiophen-2-ylethylamino)propan-1-one
CID 43397992
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607880
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
CID 43409775
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
N-[(1S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 94017783
(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 41303482

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate (CID 93275939) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)N[C@H](CC(=O)O[C@@H](C)C(=O)N1CCCCCC1)c1cccs1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is XQPSLVOGUIHPCJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(18(23)20-9-5-3-4-6-10-20)24-17(22)12-15(19-14(2)21)16-8-7-11-25-16/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-,15+/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 366.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 93275939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).