[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C21H25NO3S — CID 8506470

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)/C=C/c1ccc(C)s1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-4-17(18-8-6-5-7-9-18)14-22-21(24)16(3)25-20(23)13-12-19-11-10-15(2)26-19/h5-13,16-17H,4,14H2,1-3H3,(H,22,24)/b13-12+/t16-,17+/m0/s1
InChIKeyJJJQXZGZKWGTNB-AONBVXOQSA-N
MW371.50 g/mol
LogP4.31
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8506470) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID8506470
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)/C=C/c1ccc(C)s1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-4-17(18-8-6-5-7-9-18)14-22-21(24)16(3)25-20(23)13-12-19-11-10-15(2)26-19/h5-13,16-17H,4,14H2,1-3H3,(H,22,24)/b13-12+/t16-,17+/m0/s1
InChIKeyJJJQXZGZKWGTNB-AONBVXOQSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506578
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506572
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8953720
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 55424053
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 8594759
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712538
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8725560
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672941
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782835
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 135777644

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 8506470) is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is CC[C@H](CNC(=O)[C@H](C)OC(=O)/C=C/c1ccc(C)s1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is JJJQXZGZKWGTNB-AONBVXOQSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-17(18-8-6-5-7-9-18)14-22-21(24)16(3)25-20(23)13-12-19-11-10-15(2)26-19/h5-13,16-17H,4,14H2,1-3H3,(H,22,24)/b13-12+/t16-,17+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 371.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8506470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).