[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C21H24N2O4S — CID 9384877

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C21H24N2O4S/c1-14(19(25)22-20(26)23-21(2,3)4)27-18(24)13-11-16-10-12-17(28-16)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,25,26)/b13-11+/t14-/m0/s1
InChIKeyJUKXFYPVENKSNP-CMPYXILNSA-N
MW400.50 g/mol
LogP3.98
Rot. Bonds5

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 9384877) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID9384877
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C21H24N2O4S/c1-14(19(25)22-20(26)23-21(2,3)4)27-18(24)13-11-16-10-12-17(28-16)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,25,26)/b13-11+/t14-/m0/s1
InChIKeyJUKXFYPVENKSNP-CMPYXILNSA-N
XLogP3.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.98
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

(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 47009511
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384873
[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516105
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628208
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957610
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712539
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712538
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55422290
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8999820
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 55424053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 9384877) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is JUKXFYPVENKSNP-CMPYXILNSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(19(25)22-20(26)23-21(2,3)4)27-18(24)13-11-16-10-12-17(28-16)15-8-6-5-7-9-15/h5-14H,1-4H3,(H2,22,23,25,26)/b13-11+/t14-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 400.50 g/mol, XLogP of 3.98, 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-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 9384877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).