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

C22H26N2O4 — CID 120528328

IUPAC3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)17-9-7-16(8-10-17)21(28)23-14-19(25)24-18-11-4-15(5-12-18)6-13-20(26)27/h4-5,7-12H,6,13-14H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyCSKXHMNMLOSZED-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.37
Rot. Bonds7

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

3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid (PubChem CID 120528328) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
PubChem CID120528328
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)17-9-7-16(8-10-17)21(28)23-14-19(25)24-18-11-4-15(5-12-18)6-13-20(26)27/h4-5,7-12H,6,13-14H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyCSKXHMNMLOSZED-UHFFFAOYSA-N
XLogP3.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540687
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
4-tert-butyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]benzamide
CID 54780731
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2-phenylacetamide
CID 27258908
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
N-ethyl-4-[[2-[4-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54839192
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
4-tert-butyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 17475542

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid (CID 120528328) is 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid?
The InChIKey is CSKXHMNMLOSZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)17-9-7-16(8-10-17)21(28)23-14-19(25)24-18-11-4-15(5-12-18)6-13-20(26)27/h4-5,7-12H,6,13-14H2,1-3H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.37, 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]propanoic acid is sourced from PubChem (CID 120528328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).