[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C17H21FN2O4 — CID 9230953

IUPAC[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C17H21FN2O4/c1-3-9-19-17(23)12(2)20-15(21)11-24-16(22)8-7-13-5-4-6-14(18)10-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,19,23)(H,20,21)/b8-7+/t12-/m1/s1
InChIKeyJWQSRMTWIAKILS-ABZNLYFFSA-N
MW336.36 g/mol
LogP1.41
Rot. Bonds8

About [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 9230953) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID9230953
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C17H21FN2O4/c1-3-9-19-17(23)12(2)20-15(21)11-24-16(22)8-7-13-5-4-6-14(18)10-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,19,23)(H,20,21)/b8-7+/t12-/m1/s1
InChIKeyJWQSRMTWIAKILS-ABZNLYFFSA-N
XLogP1.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.41
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-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568716
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786184
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786183
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8624915
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200385
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604891
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198588
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 9230953) is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CCCNC(=O)[C@@H](C)NC(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is JWQSRMTWIAKILS-ABZNLYFFSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-3-9-19-17(23)12(2)20-15(21)11-24-16(22)8-7-13-5-4-6-14(18)10-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,19,23)(H,20,21)/b8-7+/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 336.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9230953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).