(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid

C21H22N2O5 — CID 92650753

IUPAC(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-13-4-8-16(9-5-13)19(24)23-18(20(25)22-14(2)21(26)27)12-15-6-10-17(28-3)11-7-15/h4-12,14H,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b18-12-/t14-/m1/s1
InChIKeyLNYBGQKEBLHEHW-IIMQCXAKSA-N
MW382.42 g/mol
LogP2.36
Rot. Bonds7

About (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid (PubChem CID 92650753) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
PubChem CID92650753
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-13-4-8-16(9-5-13)19(24)23-18(20(25)22-14(2)21(26)27)12-15-6-10-17(28-3)11-7-15/h4-12,14H,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b18-12-/t14-/m1/s1
InChIKeyLNYBGQKEBLHEHW-IIMQCXAKSA-N
XLogP2.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 24762063
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
(2S)-2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 6361002
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 92848521
(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 7500697
(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid (CID 92650753) is (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid is COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is LNYBGQKEBLHEHW-IIMQCXAKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-4-8-16(9-5-13)19(24)23-18(20(25)22-14(2)21(26)27)12-15-6-10-17(28-3)11-7-15/h4-12,14H,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b18-12-/t14-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92650753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).