[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate

C17H22N2O4S — CID 8628208

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/Sc1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H22N2O4S/c1-12(15(21)18-16(22)19-17(2,3)4)23-14(20)10-11-24-13-8-6-5-7-9-13/h5-12H,1-4H3,(H2,18,19,21,22)/b11-10+/t12-/m0/s1
InChIKeyBXAPEWGBCHDGTE-IIANPFDCSA-N
MW350.44 g/mol
LogP2.85
Rot. Bonds5

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8628208) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8628208
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/Sc1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H22N2O4S/c1-12(15(21)18-16(22)19-17(2,3)4)23-14(20)10-11-24-13-8-6-5-7-9-13/h5-12H,1-4H3,(H2,18,19,21,22)/b11-10+/t12-/m0/s1
InChIKeyBXAPEWGBCHDGTE-IIANPFDCSA-N
XLogP2.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628057
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384877
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627794
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957610
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 46620699
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740020
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8995054
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55418618
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8565220
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 46621802

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate (CID 8628208) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate is C[C@H](OC(=O)/C=C/Sc1ccccc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is BXAPEWGBCHDGTE-IIANPFDCSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12(15(21)18-16(22)19-17(2,3)4)23-14(20)10-11-24-13-8-6-5-7-9-13/h5-12H,1-4H3,(H2,18,19,21,22)/b11-10+/t12-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 350.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8628208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).