(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C19H18FNO3 — CID 70400119

IUPAC(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(/C(F)=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H18FNO3/c1-13-7-9-15(10-8-13)16(20)12-18(22)21-17(19(23)24)11-14-5-3-2-4-6-14/h2-10,12,17H,11H2,1H3,(H,21,22)(H,23,24)/b16-12-/t17-/m0/s1
InChIKeyASJAAOXBUORAOU-WBILKINKSA-N
MW327.36 g/mol
LogP3.12
Rot. Bonds6

About (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 70400119) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID70400119
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(/C(F)=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H18FNO3/c1-13-7-9-15(10-8-13)16(20)12-18(22)21-17(19(23)24)11-14-5-3-2-4-6-14/h2-10,12,17H,11H2,1H3,(H,21,22)(H,23,24)/b16-12-/t17-/m0/s1
InChIKeyASJAAOXBUORAOU-WBILKINKSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 70400119) is (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is Cc1ccc(/C(F)=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ASJAAOXBUORAOU-WBILKINKSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-13-7-9-15(10-8-13)16(20)12-18(22)21-17(19(23)24)11-14-5-3-2-4-6-14/h2-10,12,17H,11H2,1H3,(H,21,22)(H,23,24)/b16-12-/t17-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70400119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).