[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C16H19BrN2O4 — CID 8663121

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c1-3-11(2)18-16(22)19-14(20)10-23-15(21)8-7-12-5-4-6-13(17)9-12/h4-9,11H,3,10H2,1-2H3,(H2,18,19,20,22)/b8-7+/t11-/m0/s1
InChIKeyKQNDBZZRRZSRBG-AEZGRPFRSA-N
MW383.24 g/mol
LogP2.63
Rot. Bonds6

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8663121) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8663121
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c1-3-11(2)18-16(22)19-14(20)10-23-15(21)8-7-12-5-4-6-13(17)9-12/h4-9,11H,3,10H2,1-2H3,(H2,18,19,20,22)/b8-7+/t11-/m0/s1
InChIKeyKQNDBZZRRZSRBG-AEZGRPFRSA-N
XLogP2.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508820
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808429
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881949
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (2S,3R)-3-methyl-2-[[2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 8568678
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 8663121) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is CC[C@H](C)NC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is KQNDBZZRRZSRBG-AEZGRPFRSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-3-11(2)18-16(22)19-14(20)10-23-15(21)8-7-12-5-4-6-13(17)9-12/h4-9,11H,3,10H2,1-2H3,(H2,18,19,20,22)/b8-7+/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 383.24 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8663121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).