[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C13H15BrN2O4S — CID 7712550

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCC(C)[C@H](OC(=O)/C=C/c1ccc(Br)s1)C(=O)NC(N)=O
InChIInChI=1S/C13H15BrN2O4S/c1-7(2)11(12(18)16-13(15)19)20-10(17)6-4-8-3-5-9(14)21-8/h3-7,11H,1-2H3,(H3,15,16,18,19)/b6-4+/t11-/m0/s1
InChIKeyIMVQRJBGTAYNRW-MALLOTDXSA-N
MW375.24 g/mol
LogP2.29
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712550) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712550
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCC(C)[C@H](OC(=O)/C=C/c1ccc(Br)s1)C(=O)NC(N)=O
InChIInChI=1S/C13H15BrN2O4S/c1-7(2)11(12(18)16-13(15)19)20-10(17)6-4-8-3-5-9(14)21-8/h3-7,11H,1-2H3,(H3,15,16,18,19)/b6-4+/t11-/m0/s1
InChIKeyIMVQRJBGTAYNRW-MALLOTDXSA-N
XLogP2.29
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.29
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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712539
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712524
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712538
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605762
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653811
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712550) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is CC(C)[C@H](OC(=O)/C=C/c1ccc(Br)s1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is IMVQRJBGTAYNRW-MALLOTDXSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-7(2)11(12(18)16-13(15)19)20-10(17)6-4-8-3-5-9(14)21-8/h3-7,11H,1-2H3,(H3,15,16,18,19)/b6-4+/t11-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 375.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).