[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C18H21ClN2O3 — CID 30025363

IUPAC[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-12(2)18(4,11-20)21-17(23)13(3)24-16(22)10-9-14-7-5-6-8-15(14)19/h5-10,12-13H,1-4H3,(H,21,23)/b10-9+/t13-,18+/m0/s1
InChIKeyMFHSOXZZEJEZKX-XYKJIAALSA-N
MW348.83 g/mol
LogP3.34
Rot. Bonds6

About [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 30025363) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID30025363
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-12(2)18(4,11-20)21-17(23)13(3)24-16(22)10-9-14-7-5-6-8-15(14)19/h5-10,12-13H,1-4H3,(H,21,23)/b10-9+/t13-,18+/m0/s1
InChIKeyMFHSOXZZEJEZKX-XYKJIAALSA-N
XLogP3.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.34
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-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852691
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 46620445
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786993
[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 42974528
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786924
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867798
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 30025363) is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is MFHSOXZZEJEZKX-XYKJIAALSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-12(2)18(4,11-20)21-17(23)13(3)24-16(22)10-9-14-7-5-6-8-15(14)19/h5-10,12-13H,1-4H3,(H,21,23)/b10-9+/t13-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 348.83 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 30025363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).