(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C20H18FN2O4- — CID 7237806

IUPAC(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H19FN2O4/c1-13(24)22-17(11-15-7-9-16(21)10-8-15)19(25)23-18(20(26)27)12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b17-11-/t18-/m1/s1
InChIKeyLSUOFGACKWWEQF-UWKDKTGGSA-M
MW369.37 g/mol
LogP0.78
Rot. Bonds7

About (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 7237806) has the molecular formula C20H18FN2O4- and a molecular weight of 369.37 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID7237806
Molecular FormulaC20H18FN2O4-
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H19FN2O4/c1-13(24)22-17(11-15-7-9-16(21)10-8-15)19(25)23-18(20(26)27)12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b17-11-/t18-/m1/s1
InChIKeyLSUOFGACKWWEQF-UWKDKTGGSA-M
XLogP0.78
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 7237806) is (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is LSUOFGACKWWEQF-UWKDKTGGSA-M. The full InChI is InChI=1S/C20H19FN2O4/c1-13(24)22-17(11-15-7-9-16(21)10-8-15)19(25)23-18(20(26)27)12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b17-11-/t18-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 369.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7237806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).