(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate

C23H25N2O4- — CID 7500697

IUPAC(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C23H26N2O4/c1-4-16(3)20(23(28)29)25-22(27)19(14-17-8-6-5-7-9-17)24-21(26)18-12-10-15(2)11-13-18/h5-14,16,20H,4H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b19-14+/t16-,20-/m1/s1
InChIKeyAQDQXSSXSIVYML-OEVWGLMUSA-M
MW393.46 g/mol
LogP2.05
Rot. Bonds8

About (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate

(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate (PubChem CID 7500697) has the molecular formula C23H25N2O4- and a molecular weight of 393.46 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
PubChem CID7500697
Molecular FormulaC23H25N2O4-
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC Name(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C23H26N2O4/c1-4-16(3)20(23(28)29)25-22(27)19(14-17-8-6-5-7-9-17)24-21(26)18-12-10-15(2)11-13-18/h5-14,16,20H,4H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b19-14+/t16-,20-/m1/s1
InChIKeyAQDQXSSXSIVYML-OEVWGLMUSA-M
XLogP2.05
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate with MolForge

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Related Compounds

(2S,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate
CID 6897951
(2R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 2186290
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
(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
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
4-methyl-N-[(E)-3-(2-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6147985

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate?
The IUPAC name of (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate (CID 7500697) is (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate.
What is the SMILES notation for (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate?
The canonical SMILES for (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate is CC[C@@H](C)[C@@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1)C(=O)[O-].
What is the InChIKey of (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate?
The InChIKey is AQDQXSSXSIVYML-OEVWGLMUSA-M. The full InChI is InChI=1S/C23H26N2O4/c1-4-16(3)20(23(28)29)25-22(27)19(14-17-8-6-5-7-9-17)24-21(26)18-12-10-15(2)11-13-18/h5-14,16,20H,4H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b19-14+/t16-,20-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate?
(2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate has a molecular weight of 393.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 7500697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).