[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C22H25NO4 — CID 2602268

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCC[C@@H](C)NC(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1
InChIInChI=1S/C22H25NO4/c1-4-16(2)23-21(24)15-27-22(25)19(17-10-6-5-7-11-17)14-18-12-8-9-13-20(18)26-3/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b19-14+/t16-/m1/s1
InChIKeyYSNVRIHPFPYANR-NISQSXRWSA-N
MW367.44 g/mol
LogP3.69
Rot. Bonds8

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 2602268) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID2602268
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCC[C@@H](C)NC(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1
InChIInChI=1S/C22H25NO4/c1-4-16(2)23-21(24)15-27-22(25)19(17-10-6-5-7-11-17)14-18-12-8-9-13-20(18)26-3/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b19-14+/t16-/m1/s1
InChIKeyYSNVRIHPFPYANR-NISQSXRWSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16533996
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271579
N-[(2R)-butan-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetamide
CID 7664433
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 31143401
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(furan-2-ylmethylamino)-2-oxoethyl] (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2098090
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2513845
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7702649

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 2602268) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is CC[C@@H](C)NC(=O)COC(=O)/C(=C/c1ccccc1OC)c1ccccc1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is YSNVRIHPFPYANR-NISQSXRWSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-16(2)23-21(24)15-27-22(25)19(17-10-6-5-7-11-17)14-18-12-8-9-13-20(18)26-3/h5-14,16H,4,15H2,1-3H3,(H,23,24)/b19-14+/t16-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 367.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 2602268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).