(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate

C22H23N2O5- — CID 7392132

IUPAC(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/m1/s1
InChIKeyFOTUOPRNSYULOO-HJDVLLJCSA-M
MW395.44 g/mol
LogP1.36
Rot. Bonds8

About (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate

(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate (PubChem CID 7392132) has the molecular formula C22H23N2O5- and a molecular weight of 395.44 g/mol. Its IUPAC name is (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
PubChem CID7392132
Molecular FormulaC22H23N2O5-
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/m1/s1
InChIKeyFOTUOPRNSYULOO-HJDVLLJCSA-M
XLogP1.36
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 2248027
(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 2186290
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
(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
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate (CID 7392132) is (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1.
What is the InChIKey of (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is FOTUOPRNSYULOO-HJDVLLJCSA-M. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/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)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 395.44 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7392132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).