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

C23H28N2O4 — CID 120540979

IUPAC2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
SMILESCc1cccc(C(=O)NC(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)C(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-14(2)20(25-21(26)18-7-5-6-15(3)12-18)22(27)24-19-10-8-17(9-11-19)13-16(4)23(28)29/h5-12,14,16,20H,13H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyHZBMBFHZOPFUKM-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.65
Rot. Bonds8

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

2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid (PubChem CID 120540979) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
PubChem CID120540979
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
SMILESCc1cccc(C(=O)NC(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)C(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-14(2)20(25-21(26)18-7-5-6-15(3)12-18)22(27)24-19-10-8-17(9-11-19)13-16(4)23(28)29/h5-12,14,16,20H,13H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyHZBMBFHZOPFUKM-UHFFFAOYSA-N
XLogP3.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529844
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid (CID 120540979) is 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid is Cc1cccc(C(=O)NC(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)C(C)C)c1.
What is the InChIKey of 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid?
The InChIKey is HZBMBFHZOPFUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14(2)20(25-21(26)18-7-5-6-15(3)12-18)22(27)24-19-10-8-17(9-11-19)13-16(4)23(28)29/h5-12,14,16,20H,13H2,1-4H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid?
2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120540979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).