[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate

C22H25NO4 — CID 8999820

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H25NO4/c1-16(21(25)23-22(2,3)4)26-20(24)14-13-17-9-8-12-19(15-17)27-18-10-6-5-7-11-18/h5-16H,1-4H3,(H,23,25)/b14-13+/t16-/m0/s1
InChIKeyDQPIIWYZTSMYIQ-VUSFMPOISA-N
MW367.45 g/mol
LogP4.34
Rot. Bonds6

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate (PubChem CID 8999820) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
PubChem CID8999820
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H25NO4/c1-16(21(25)23-22(2,3)4)26-20(24)14-13-17-9-8-12-19(15-17)27-18-10-6-5-7-11-18/h5-16H,1-4H3,(H,23,25)/b14-13+/t16-/m0/s1
InChIKeyDQPIIWYZTSMYIQ-VUSFMPOISA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.34
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

methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384903
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740020
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794034
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604954
methyl (E)-3-[3-(4-hydroxyphenoxy)phenyl]prop-2-enoate
CID 67836527
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 55416921
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794046

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate (CID 8999820) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
The InChIKey is DQPIIWYZTSMYIQ-VUSFMPOISA-N. The full InChI is InChI=1S/C22H25NO4/c1-16(21(25)23-22(2,3)4)26-20(24)14-13-17-9-8-12-19(15-17)27-18-10-6-5-7-11-18/h5-16H,1-4H3,(H,23,25)/b14-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-phenoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8999820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).