(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate

C22H23N2O4- — CID 2186290

IUPAC(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-14(2)19(22(27)28)24-21(26)18(13-16-7-5-4-6-8-16)23-20(25)17-11-9-15(3)10-12-17/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/m1/s1
InChIKeyZFKAXWWHOZVLRG-HJDVLLJCSA-M
MW379.44 g/mol
LogP1.66
Rot. Bonds7

About (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate

(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate (PubChem CID 2186290) has the molecular formula C22H23N2O4- and a molecular weight of 379.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
PubChem CID2186290
Molecular FormulaC22H23N2O4-
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H24N2O4/c1-14(2)19(22(27)28)24-21(26)18(13-16-7-5-4-6-8-16)23-20(25)17-11-9-15(3)10-12-17/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/m1/s1
InChIKeyZFKAXWWHOZVLRG-HJDVLLJCSA-M
XLogP1.66
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.66
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

(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951
(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 7500697
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
4-methyl-N-[(E)-3-(2-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6147985
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
The IUPAC name of (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate (CID 2186290) is (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate.
What is the SMILES notation for (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
The canonical SMILES for (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate is Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
The InChIKey is ZFKAXWWHOZVLRG-HJDVLLJCSA-M. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)19(22(27)28)24-21(26)18(13-16-7-5-4-6-8-16)23-20(25)17-11-9-15(3)10-12-17/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate has a molecular weight of 379.44 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate is sourced from PubChem (CID 2186290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).