[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

C26H31N3O5 — CID 87174173

IUPAC[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)OC(=O)[C@@H](N)CCCN)cc3)no2)cc1
InChIInChI=1S/C26H31N3O5/c1-2-3-4-16-32-21-13-11-19(12-14-21)24-17-23(29-34-24)18-7-9-20(10-8-18)25(30)33-26(31)22(28)6-5-15-27/h7-14,17,22H,2-6,15-16,27-28H2,1H3/t22-/m0/s1
InChIKeyCJKVOAVZJONKGR-QFIPXVFZSA-N
MW465.55 g/mol
LogP4.33
Rot. Bonds12

About [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate (PubChem CID 87174173) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Name[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
PubChem CID87174173
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)OC(=O)[C@@H](N)CCCN)cc3)no2)cc1
InChIInChI=1S/C26H31N3O5/c1-2-3-4-16-32-21-13-11-19(12-14-21)24-17-23(29-34-24)18-7-9-20(10-8-18)25(30)33-26(31)22(28)6-5-15-27/h7-14,17,22H,2-6,15-16,27-28H2,1H3/t22-/m0/s1
InChIKeyCJKVOAVZJONKGR-QFIPXVFZSA-N
XLogP4.33
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-4-pentoxybenzamide
CID 35344022
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 161155612

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The IUPAC name of [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate (CID 87174173) is [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)OC(=O)[C@@H](N)CCCN)cc3)no2)cc1.
What is the InChIKey of [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The InChIKey is CJKVOAVZJONKGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-3-4-16-32-21-13-11-19(12-14-21)24-17-23(29-34-24)18-7-9-20(10-8-18)25(30)33-26(31)22(28)6-5-15-27/h7-14,17,22H,2-6,15-16,27-28H2,1H3/t22-/m0/s1.
What are the key properties of [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate has a molecular weight of 465.55 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 87174173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).