methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate

C16H21N3O5S — CID 162804532

IUPACmethyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccs1
InChIInChI=1S/C16H21N3O5S/c1-10(16(23)24-3)17-14(21)12-9-18(11(2)20)6-7-19(12)15(22)13-5-4-8-25-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,21)/t10-,12+/m1/s1
InChIKeyJFTHFGDCSODCFI-PWSUYJOCSA-N
MW367.43 g/mol
LogP0.10
Rot. Bonds4

About methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 162804532) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID162804532
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Namemethyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccs1
InChIInChI=1S/C16H21N3O5S/c1-10(16(23)24-3)17-14(21)12-9-18(11(2)20)6-7-19(12)15(22)13-5-4-8-25-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,21)/t10-,12+/m1/s1
InChIKeyJFTHFGDCSODCFI-PWSUYJOCSA-N
XLogP0.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162912680
methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
CID 163039377
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162913099
methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
CID 163074423
methyl (2S)-3-cyclohexyl-2-[[(2S)-4-(piperidine-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 163161043
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
N-heptan-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78768339
(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
CID 7164917
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 96563528

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate (CID 162804532) is methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccs1.
What is the InChIKey of methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is JFTHFGDCSODCFI-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10(16(23)24-3)17-14(21)12-9-18(11(2)20)6-7-19(12)15(22)13-5-4-8-25-13/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,21)/t10-,12+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 367.43 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 162804532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).