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

C21H24ClNO4S — CID 7238128

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H24ClNO4S/c1-14(8-9-16-6-4-3-5-7-16)23-21(26)15(2)27-20(25)13-10-17(24)18-11-12-19(22)28-18/h3-7,11-12,14-15H,8-10,13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1
InChIKeyMPMLQPGUQILEQH-CABCVRRESA-N
MW421.95 g/mol
LogP4.43
Rot. Bonds10

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

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238128) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID7238128
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H24ClNO4S/c1-14(8-9-16-6-4-3-5-7-16)23-21(26)15(2)27-20(25)13-10-17(24)18-11-12-19(22)28-18/h3-7,11-12,14-15H,8-10,13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1
InChIKeyMPMLQPGUQILEQH-CABCVRRESA-N
XLogP4.43
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 ≤ 54.43
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-methylthiophen-2-yl)-4-oxobutanoate
CID 7524439
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 8594759
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 46625284
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767222
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001957
[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238095
4-(5-chlorothiophen-2-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 18108735
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238128) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is MPMLQPGUQILEQH-CABCVRRESA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-14(8-9-16-6-4-3-5-7-16)23-21(26)15(2)27-20(25)13-10-17(24)18-11-12-19(22)28-18/h3-7,11-12,14-15H,8-10,13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 421.95 g/mol, XLogP of 4.43, 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-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).