3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid

C26H32N4O4 — CID 146224432

IUPAC3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1nnc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C26H32N4O4/c1-16(2)22(28-20-12-8-17(9-13-20)23(33)27-15-14-21(31)32)25-30-29-24(34-25)18-6-10-19(11-7-18)26(3,4)5/h6-13,16,22,28H,14-15H2,1-5H3,(H,27,33)(H,31,32)/t22-/m0/s1
InChIKeyJOGLBSZNJOTRQD-QFIPXVFZSA-N
MW464.57 g/mol
LogP5.05
Rot. Bonds9

About 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224432) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
PubChem CID146224432
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1nnc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C26H32N4O4/c1-16(2)22(28-20-12-8-17(9-13-20)23(33)27-15-14-21(31)32)25-30-29-24(34-25)18-6-10-19(11-7-18)26(3,4)5/h6-13,16,22,28H,14-15H2,1-5H3,(H,27,33)(H,31,32)/t22-/m0/s1
InChIKeyJOGLBSZNJOTRQD-QFIPXVFZSA-N
XLogP5.05
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224456
3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224462
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
3-[[4-[[(2R)-1-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224686
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7604905
3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224596
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid (CID 146224432) is 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid is CC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1nnc(-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is JOGLBSZNJOTRQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16(2)22(28-20-12-8-17(9-13-20)23(33)27-15-14-21(31)32)25-30-29-24(34-25)18-6-10-19(11-7-18)26(3,4)5/h6-13,16,22,28H,14-15H2,1-5H3,(H,27,33)(H,31,32)/t22-/m0/s1.
What are the key properties of 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).