(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C25H21FN2O4 — CID 40879406

IUPAC(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C25H21FN2O4/c26-20-14-8-7-13-19(20)16-21(27-23(29)18-11-5-2-6-12-18)24(30)28-22(25(31)32)15-17-9-3-1-4-10-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16+/t22-/m1/s1
InChIKeyIHWGXJFDCMBKCA-QEQIRTOISA-N
MW432.45 g/mol
LogP3.41
Rot. Bonds8

About (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 40879406) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID40879406
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C25H21FN2O4/c26-20-14-8-7-13-19(20)16-21(27-23(29)18-11-5-2-6-12-18)24(30)28-22(25(31)32)15-17-9-3-1-4-10-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16+/t22-/m1/s1
InChIKeyIHWGXJFDCMBKCA-QEQIRTOISA-N
XLogP3.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7353533
(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 42559145
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoate
CID 2063688
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 11282594
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
ethyl (2R,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353397
ethyl (2S,3S)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoate
CID 7353398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 40879406) is (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IHWGXJFDCMBKCA-QEQIRTOISA-N. The full InChI is InChI=1S/C25H21FN2O4/c26-20-14-8-7-13-19(20)16-21(27-23(29)18-11-5-2-6-12-18)24(30)28-22(25(31)32)15-17-9-3-1-4-10-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16+/t22-/m1/s1.
What are the key properties of (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 432.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 40879406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).