[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

C21H23N5O3 — CID 41194315

IUPAC[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23N5O3/c1-14(19(27)23-17-10-8-16(9-11-17)21(2,3)4)29-20(28)15-6-5-7-18(12-15)26-13-22-24-25-26/h5-14H,1-4H3,(H,23,27)/t14-/m1/s1
InChIKeyIOFXWLBOIBDEPB-CQSZACIVSA-N
MW393.45 g/mol
LogP3.14
Rot. Bonds5

About [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 41194315) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
PubChem CID41194315
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23N5O3/c1-14(19(27)23-17-10-8-16(9-11-17)21(2,3)4)29-20(28)15-6-5-7-18(12-15)26-13-22-24-25-26/h5-14H,1-4H3,(H,23,27)/t14-/m1/s1
InChIKeyIOFXWLBOIBDEPB-CQSZACIVSA-N
XLogP3.14
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18081042
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
(2S)-N-phenyl-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705759
N-(4-methoxyphenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 91204947
(2S)-N-(4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705781
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 25469917
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 42899893

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 41194315) is [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is IOFXWLBOIBDEPB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(19(27)23-17-10-8-16(9-11-17)21(2,3)4)29-20(28)15-6-5-7-18(12-15)26-13-22-24-25-26/h5-14H,1-4H3,(H,23,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 393.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41194315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).