(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid

C20H18N2O4 — CID 45112021

IUPAC(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2C#N)C(=O)O)cc1
InChIInChI=1S/C20H18N2O4/c1-26-17-9-6-14(7-10-17)12-18(20(24)25)22-19(23)11-8-15-4-2-3-5-16(15)13-21/h2-11,18H,12H2,1H3,(H,22,23)(H,24,25)/b11-8+/t18-/m0/s1
InChIKeyPXFWMTIAGVHILD-MZEUMTGBSA-N
MW350.37 g/mol
LogP2.39
Rot. Bonds7

About (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 45112021) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID45112021
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2C#N)C(=O)O)cc1
InChIInChI=1S/C20H18N2O4/c1-26-17-9-6-14(7-10-17)12-18(20(24)25)22-19(23)11-8-15-4-2-3-5-16(15)13-21/h2-11,18H,12H2,1H3,(H,22,23)(H,24,25)/b11-8+/t18-/m0/s1
InChIKeyPXFWMTIAGVHILD-MZEUMTGBSA-N
XLogP2.39
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.39
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-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
(2S)-2-[3-(2,4-difluorophenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 86655515
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 54768393

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 45112021) is (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2C#N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is PXFWMTIAGVHILD-MZEUMTGBSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-26-17-9-6-14(7-10-17)12-18(20(24)25)22-19(23)11-8-15-4-2-3-5-16(15)13-21/h2-11,18H,12H2,1H3,(H,22,23)(H,24,25)/b11-8+/t18-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 350.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 45112021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).