2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid

C22H26N2O4 — CID 122111764

IUPAC2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NC(CC(=O)N(C)CC(C)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-15-9-11-18(12-10-15)21(26)23-19(17-7-5-4-6-8-17)13-20(25)24(3)14-16(2)22(27)28/h4-12,16,19H,13-14H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyZNWZBFSSWBLLOG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.04
Rot. Bonds8

About 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid

2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 122111764) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID122111764
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NC(CC(=O)N(C)CC(C)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-15-9-11-18(12-10-15)21(26)23-19(17-7-5-4-6-8-17)13-20(25)24(3)14-16(2)22(27)28/h4-12,16,19H,13-14H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyZNWZBFSSWBLLOG-UHFFFAOYSA-N
XLogP3.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[3-[butyl(methyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 78796197
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
CID 119173149
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119998350
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
N-[(1S)-3-(dimethylamino)-1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 24954832
N-[1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 17328245
N-[3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46647738
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid (CID 122111764) is 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid is Cc1ccc(C(=O)NC(CC(=O)N(C)CC(C)C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is ZNWZBFSSWBLLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-9-11-18(12-10-15)21(26)23-19(17-7-5-4-6-8-17)13-20(25)24(3)14-16(2)22(27)28/h4-12,16,19H,13-14H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 122111764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).