2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid

C20H20N2O4 — CID 2837460

IUPAC2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-12,18H,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyMZEQOECHRBQKRG-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.98
Rot. Bonds7

About 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid

2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid (PubChem CID 2837460) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
PubChem CID2837460
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-12,18H,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyMZEQOECHRBQKRG-UHFFFAOYSA-N
XLogP1.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.98
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-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 7237806
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
2-acetamido-N-butan-2-yl-3-phenylprop-2-enamide
CID 5008732
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 11282594
N-(3-hydrazinyl-3-oxo-1-phenylprop-1-en-2-yl)acetamide
CID 53412410

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid (CID 2837460) is 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid is CC(=O)NC(=Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid?
The InChIKey is MZEQOECHRBQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-12,18H,13H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid?
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid has a molecular weight of 352.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2837460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).