3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid

C26H33N3O6 — CID 20616403

IUPAC3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H33N3O6/c1-19(2)12-14-28(17-23(30)27-21-9-5-4-6-10-21)24(31)18-29(15-13-25(32)33)26(34)20-8-7-11-22(16-20)35-3/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,27,30)(H,32,33)
InChIKeyUKMBKRRNSVXJOC-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.13
Rot. Bonds13

About 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid

3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid (PubChem CID 20616403) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
PubChem CID20616403
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H33N3O6/c1-19(2)12-14-28(17-23(30)27-21-9-5-4-6-10-21)24(31)18-29(15-13-25(32)33)26(34)20-8-7-11-22(16-20)35-3/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,27,30)(H,32,33)
InChIKeyUKMBKRRNSVXJOC-UHFFFAOYSA-N
XLogP3.13
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
CID 158463497
ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 160920806
3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616309
3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 20616380
3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599332
2-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113166581
3-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
3-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113122930
3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599274
3-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 38300605
4-amino-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 120559009
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid (CID 20616403) is 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid is COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The InChIKey is UKMBKRRNSVXJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-19(2)12-14-28(17-23(30)27-21-9-5-4-6-10-21)24(31)18-29(15-13-25(32)33)26(34)20-8-7-11-22(16-20)35-3/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,27,30)(H,32,33).
What are the key properties of 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid has a molecular weight of 483.57 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 20616403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).