(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid

C23H20N2O4S — CID 42559145

IUPAC(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c26-21(17-10-5-2-6-11-17)24-19(15-18-12-7-13-30-18)22(27)25-20(23(28)29)14-16-8-3-1-4-9-16/h1-13,15,20H,14H2,(H,24,26)(H,25,27)(H,28,29)/b19-15+/t20-/m1/s1
InChIKeyVILADZIXPVMATB-ZWUNQBBJSA-N
MW420.49 g/mol
LogP3.33
Rot. Bonds8

About (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 42559145) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID42559145
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c26-21(17-10-5-2-6-11-17)24-19(15-18-12-7-13-30-18)22(27)25-20(23(28)29)14-16-8-3-1-4-9-16/h1-13,15,20H,14H2,(H,24,26)(H,25,27)(H,28,29)/b19-15+/t20-/m1/s1
InChIKeyVILADZIXPVMATB-ZWUNQBBJSA-N
XLogP3.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 40879406
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(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
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(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
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184749
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
N-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid (CID 42559145) is (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VILADZIXPVMATB-ZWUNQBBJSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-21(17-10-5-2-6-11-17)24-19(15-18-12-7-13-30-18)22(27)25-20(23(28)29)14-16-8-3-1-4-9-16/h1-13,15,20H,14H2,(H,24,26)(H,25,27)(H,28,29)/b19-15+/t20-/m1/s1.
What are the key properties of (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 420.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 42559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).