[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C21H24ClNO4S — CID 8594759

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C21H24ClNO4S/c1-3-15(16-7-5-4-6-8-16)13-23-21(26)14(2)27-20(25)12-9-17(24)18-10-11-19(22)28-18/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,23,26)/t14-,15+/m0/s1
InChIKeyJBTCNFHTRUNWSG-LSDHHAIUSA-N
MW421.95 g/mol
LogP4.61
Rot. Bonds10

About [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 8594759) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID8594759
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C21H24ClNO4S/c1-3-15(16-7-5-4-6-8-16)13-23-21(26)14(2)27-20(25)12-9-17(24)18-10-11-19(22)28-18/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,23,26)/t14-,15+/m0/s1
InChIKeyJBTCNFHTRUNWSG-LSDHHAIUSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
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[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001957
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 46625284
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CID 46652279
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001996
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583602
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238161
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 8950357
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8506470
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506578
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238095
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 8594759) is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is CC[C@H](CNC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is JBTCNFHTRUNWSG-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-3-15(16-7-5-4-6-8-16)13-23-21(26)14(2)27-20(25)12-9-17(24)18-10-11-19(22)28-18/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,23,26)/t14-,15+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 421.95 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 8594759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).