(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate

C22H22BrN2O5- — CID 2248027

IUPAC(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)N[C@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H23BrN2O5/c1-13(2)19(22(28)29)25-21(27)18(12-14-8-10-15(30-3)11-9-14)24-20(26)16-6-4-5-7-17(16)23/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-12-/t19-/m0/s1
InChIKeyUVCTVMHGDHMEAC-OVCORXIESA-M
MW474.33 g/mol
LogP2.12
Rot. Bonds8

About (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate

(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate (PubChem CID 2248027) has the molecular formula C22H22BrN2O5- and a molecular weight of 474.33 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
PubChem CID2248027
Molecular FormulaC22H22BrN2O5-
Molecular Weight474.33 g/mol
Exact Mass473.07
IUPAC Name(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)N[C@H](C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H23BrN2O5/c1-13(2)19(22(28)29)25-21(27)18(12-14-8-10-15(30-3)11-9-14)24-20(26)16-6-4-5-7-17(16)23/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-12-/t19-/m0/s1
InChIKeyUVCTVMHGDHMEAC-OVCORXIESA-M
XLogP2.12
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 52.12
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

(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 2186290
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 7438808
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 962592
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate (CID 2248027) is (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate is COc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)N[C@H](C(=O)[O-])C(C)C)cc1.
What is the InChIKey of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is UVCTVMHGDHMEAC-OVCORXIESA-M. The full InChI is InChI=1S/C22H23BrN2O5/c1-13(2)19(22(28)29)25-21(27)18(12-14-8-10-15(30-3)11-9-14)24-20(26)16-6-4-5-7-17(16)23/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-12-/t19-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate?
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 474.33 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 2248027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).