(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid

C22H23FN2O7 — CID 6361002

IUPAC(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
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)/b16-9+/t12-/m0/s1
InChIKeyOMRSNRTZMWHYCR-RGZVIEDOSA-N
MW446.43 g/mol
LogP2.21
Rot. Bonds9

About (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid

(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid (PubChem CID 6361002) has the molecular formula C22H23FN2O7 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
PubChem CID6361002
Molecular FormulaC22H23FN2O7
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
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)/b16-9+/t12-/m0/s1
InChIKeyOMRSNRTZMWHYCR-RGZVIEDOSA-N
XLogP2.21
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 2270822
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
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
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 6851257
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid (CID 6361002) is (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid 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-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is OMRSNRTZMWHYCR-RGZVIEDOSA-N. 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)/b16-9+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 446.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6361002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).