3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid

C23H28N2O4 — CID 120700956

IUPAC3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O4/c1-22(2,3)17-12-10-16(11-13-17)20(27)24-14-19(26)25-15-23(4,21(28)29)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyNMNIVAQDHPIOEI-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.87
Rot. Bonds7

About 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid

3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120700956) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid
PubChem CID120700956
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O4/c1-22(2,3)17-12-10-16(11-13-17)20(27)24-14-19(26)25-15-23(4,21(28)29)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyNMNIVAQDHPIOEI-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid with MolForge

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Related Compounds

3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-[(3,4-dimethoxybenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701119
4-tert-butyl-N-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]benzamide
CID 27743223
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
3-[[2-(2-methoxyphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700989
2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120525086
3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66174010
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701706
2-[(2-benzamidoacetyl)amino]-2-methylpropanoic acid
CID 61262989
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid (CID 120700956) is 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid is CC(C)(C)c1ccc(C(=O)NCC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is NMNIVAQDHPIOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-22(2,3)17-12-10-16(11-13-17)20(27)24-14-19(26)25-15-23(4,21(28)29)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid?
3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120700956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).