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

C20H21N5O3 — CID 8953144

IUPAC[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H21N5O3/c1-13(2)17-6-4-5-7-18(17)22-19(26)14(3)28-20(27)15-8-10-16(11-9-15)25-12-21-23-24-25/h4-14H,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyLWCIMHCHZPPZBA-AWEZNQCLSA-N
MW379.42 g/mol
LogP2.97
Rot. Bonds6

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

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 8953144) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID8953144
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H21N5O3/c1-13(2)17-6-4-5-7-18(17)22-19(26)14(3)28-20(27)15-8-10-16(11-9-15)25-12-21-23-24-25/h4-14H,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyLWCIMHCHZPPZBA-AWEZNQCLSA-N
XLogP2.97
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500770
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500748
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
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CID 2669049
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(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
(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18081042
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
N-[2-(difluoromethoxy)phenyl]-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633898

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 8953144) is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate is CC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is LWCIMHCHZPPZBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(2)17-6-4-5-7-18(17)22-19(26)14(3)28-20(27)15-8-10-16(11-9-15)25-12-21-23-24-25/h4-14H,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.97, 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-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 8953144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).