[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate

C23H19N5O3 — CID 7500748

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19N5O3/c1-16(31-23(30)18-11-13-19(14-12-18)28-15-24-26-27-28)22(29)25-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-16H,1H3,(H,25,29)/t16-/m0/s1
InChIKeyFAOUCURGISDTJG-INIZCTEOSA-N
MW413.44 g/mol
LogP3.51
Rot. Bonds6

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 7500748) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID7500748
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19N5O3/c1-16(31-23(30)18-11-13-19(14-12-18)28-15-24-26-27-28)22(29)25-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-16H,1H3,(H,25,29)/t16-/m0/s1
InChIKeyFAOUCURGISDTJG-INIZCTEOSA-N
XLogP3.51
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500770
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18081042
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953274
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 41153030
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 7500748) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is FAOUCURGISDTJG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-16(31-23(30)18-11-13-19(14-12-18)28-15-24-26-27-28)22(29)25-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-16H,1H3,(H,25,29)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 413.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7500748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).