ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate

C19H21F2NO3 — CID 118934419

IUPACethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate
SMILESC#COC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/CC(C)CC
InChIInChI=1S/C19H21F2NO3/c1-4-13(3)7-6-8-18(23)22-17(19(24)25-5-2)11-14-9-15(20)12-16(21)10-14/h2,6,8-10,12-13,17H,4,7,11H2,1,3H3,(H,22,23)/b8-6+/t13?,17-/m0/s1
InChIKeyMYHBIOLZNDHHAY-HSKALLJASA-N
MW349.38 g/mol
LogP3.12
Rot. Bonds8

About ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate

ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate (PubChem CID 118934419) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate.

Molecular Properties

Compound Nameethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate
PubChem CID118934419
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nameethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate
SMILESC#COC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/CC(C)CC
InChIInChI=1S/C19H21F2NO3/c1-4-13(3)7-6-8-18(23)22-17(19(24)25-5-2)11-14-9-15(20)12-16(21)10-14/h2,6,8-10,12-13,17H,4,7,11H2,1,3H3,(H,22,23)/b8-6+/t13?,17-/m0/s1
InChIKeyMYHBIOLZNDHHAY-HSKALLJASA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate
CID 145029881
2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide
CID 145029908
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
methyl 3-(3-fluorophenyl)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 102132663
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
CID 11176505
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
CID 58998587
N-[(E)-but-2-enyl]-3-(3,5-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 145029884
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide
CID 143840703
N-[(E)-but-2-enyl]-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanamide
CID 145029890
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide
CID 118934263

Frequently Asked Questions

What is the IUPAC name of ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate?
The IUPAC name of ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate (CID 118934419) is ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate.
What is the SMILES notation for ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate?
The canonical SMILES for ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate is C#COC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)/C=C/CC(C)CC.
What is the InChIKey of ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate?
The InChIKey is MYHBIOLZNDHHAY-HSKALLJASA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-4-13(3)7-6-8-18(23)22-17(19(24)25-5-2)11-14-9-15(20)12-16(21)10-14/h2,6,8-10,12-13,17H,4,7,11H2,1,3H3,(H,22,23)/b8-6+/t13?,17-/m0/s1.
What are the key properties of ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate?
ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate has a molecular weight of 349.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-5-methylhept-2-enoyl]amino]propanoate is sourced from PubChem (CID 118934419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).