(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid

C26H24N2O4 — CID 2187662

IUPAC(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O4/c1-18-12-14-21(15-13-18)24(29)27-22(16-19-8-4-2-5-9-19)25(30)28-23(26(31)32)17-20-10-6-3-7-11-20/h2-16,23H,17H2,1H3,(H,27,29)(H,28,30)(H,31,32)/b22-16+/t23-/m0/s1
InChIKeySJWBQWLPKMFBKI-GTRUEHEQSA-N
MW428.49 g/mol
LogP3.58
Rot. Bonds8

About (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 2187662) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID2187662
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O4/c1-18-12-14-21(15-13-18)24(29)27-22(16-19-8-4-2-5-9-19)25(30)28-23(26(31)32)17-20-10-6-3-7-11-20/h2-16,23H,17H2,1H3,(H,27,29)(H,28,30)(H,31,32)/b22-16+/t23-/m0/s1
InChIKeySJWBQWLPKMFBKI-GTRUEHEQSA-N
XLogP3.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.58
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

(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460
(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
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 11282594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid (CID 2187662) is (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid is Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SJWBQWLPKMFBKI-GTRUEHEQSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-18-12-14-21(15-13-18)24(29)27-22(16-19-8-4-2-5-9-19)25(30)28-23(26(31)32)17-20-10-6-3-7-11-20/h2-16,23H,17H2,1H3,(H,27,29)(H,28,30)(H,31,32)/b22-16+/t23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2187662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).