3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid

C23H28N2O4 — CID 120540687

IUPAC3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H28N2O4/c1-15(22(28)29)13-16-5-11-19(12-6-16)25-20(26)14-24-21(27)17-7-9-18(10-8-17)23(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyOXGMKWITBMATRX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds7

About 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120540687) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120540687
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H28N2O4/c1-15(22(28)29)13-16-5-11-19(12-6-16)25-20(26)14-24-21(27)17-7-9-18(10-8-17)23(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyOXGMKWITBMATRX-UHFFFAOYSA-N
XLogP3.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
CID 120528328
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
4-tert-butyl-N-[2-[4-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 26058928
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2-phenylacetamide
CID 27258908
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120525086
methyl 2-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 55396943
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
CID 120541449
4-tert-butyl-N-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]benzamide
CID 27743223
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid (CID 120540687) is 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is OXGMKWITBMATRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(22(28)29)13-16-5-11-19(12-6-16)25-20(26)14-24-21(27)17-7-9-18(10-8-17)23(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120540687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).