(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate

C22H22FN2O7- — CID 2270822

IUPAC(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate
SMILESCOc1cc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)N[C@@H](C)C(=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H23FN2O7/c1-12(22(28)29)24-21(27)16(9-13-5-7-15(23)8-6-13)25-20(26)14-10-17(30-2)19(32-4)18(11-14)31-3/h5-12H,1-4H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b16-9-/t12-/m0/s1
InChIKeyOMRSNRTZMWHYCR-PFSWGADMSA-M
MW445.42 g/mol
LogP0.88
Rot. Bonds9

About (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate

(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate (PubChem CID 2270822) has the molecular formula C22H22FN2O7- and a molecular weight of 445.42 g/mol. Its IUPAC name is (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate
PubChem CID2270822
Molecular FormulaC22H22FN2O7-
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate
SMILESCOc1cc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)N[C@@H](C)C(=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H23FN2O7/c1-12(22(28)29)24-21(27)16(9-13-5-7-15(23)8-6-13)25-20(26)14-10-17(30-2)19(32-4)18(11-14)31-3/h5-12H,1-4H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b16-9-/t12-/m0/s1
InChIKeyOMRSNRTZMWHYCR-PFSWGADMSA-M
XLogP0.88
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 6361002
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190439
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
3-[[(E)-3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2269758
(Z)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoate
CID 2279163
N-[(Z)-3-[1-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133265147
(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
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate (CID 2270822) is (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate is COc1cc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)N[C@@H](C)C(=O)[O-])cc(OC)c1OC.
What is the InChIKey of (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate?
The InChIKey is OMRSNRTZMWHYCR-PFSWGADMSA-M. The full InChI is InChI=1S/C22H23FN2O7/c1-12(22(28)29)24-21(27)16(9-13-5-7-15(23)8-6-13)25-20(26)14-10-17(30-2)19(32-4)18(11-14)31-3/h5-12H,1-4H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b16-9-/t12-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate?
(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate has a molecular weight of 445.42 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 2270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).