4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid

C23H26N2O5 — CID 123660243

IUPAC4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid
SMILESCC=C(C)CC(NC(=O)c1ccc(NC(=O)COCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H26N2O5/c1-3-16(2)13-20(23(28)29)25-22(27)18-9-11-19(12-10-18)24-21(26)15-30-14-17-7-5-4-6-8-17/h3-12,20H,13-15H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyVJBZNEHBAUUIMP-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.38
Rot. Bonds10

About 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid

4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid (PubChem CID 123660243) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid
PubChem CID123660243
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid
SMILESCC=C(C)CC(NC(=O)c1ccc(NC(=O)COCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H26N2O5/c1-3-16(2)13-20(23(28)29)25-22(27)18-9-11-19(12-10-18)24-21(26)15-30-14-17-7-5-4-6-8-17/h3-12,20H,13-15H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyVJBZNEHBAUUIMP-UHFFFAOYSA-N
XLogP3.38
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyacetamide
CID 64795067
(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546027
(2-methoxy-2-oxoethyl) 4-[(2-phenylmethoxyacetyl)amino]benzoate
CID 24772586
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
2-[(4-heptoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 158784090
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N-propan-2-ylbenzamide
CID 54840386
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
CID 58545901
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid?
The IUPAC name of 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid (CID 123660243) is 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid is CC=C(C)CC(NC(=O)c1ccc(NC(=O)COCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid?
The InChIKey is VJBZNEHBAUUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-16(2)13-20(23(28)29)25-22(27)18-9-11-19(12-10-18)24-21(26)15-30-14-17-7-5-4-6-8-17/h3-12,20H,13-15H2,1-2H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid?
4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 123660243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).