[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C21H23N5O3 — CID 7500770

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C21H23N5O3/c1-4-14(2)18-7-5-6-8-19(18)23-20(27)15(3)29-21(28)16-9-11-17(12-10-16)26-13-22-24-25-26/h5-15H,4H2,1-3H3,(H,23,27)/t14-,15+/m1/s1
InChIKeySHXMFPVENLPXGM-CABCVRRESA-N
MW393.45 g/mol
LogP3.36
Rot. Bonds7

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 7500770) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID7500770
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C21H23N5O3/c1-4-14(2)18-7-5-6-8-19(18)23-20(27)15(3)29-21(28)16-9-11-17(12-10-16)26-13-22-24-25-26/h5-15H,4H2,1-3H3,(H,23,27)/t14-,15+/m1/s1
InChIKeySHXMFPVENLPXGM-CABCVRRESA-N
XLogP3.36
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate with MolForge

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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-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500748
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553668
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7209466
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952923

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 7500770) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is SHXMFPVENLPXGM-CABCVRRESA-N. The full InChI is InChI=1S/C21H23N5O3/c1-4-14(2)18-7-5-6-8-19(18)23-20(27)15(3)29-21(28)16-9-11-17(12-10-16)26-13-22-24-25-26/h5-15H,4H2,1-3H3,(H,23,27)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 393.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7500770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).