[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate

C17H24N4O3 — CID 99794821

IUPAC[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate
SMILESCC(C)CCC[C@@H](C)NC(=O)COC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C17H24N4O3/c1-11(2)6-4-7-12(3)18-15(22)10-24-17(23)13-8-5-9-14-16(13)20-21-19-14/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,18,22)(H,19,20,21)/t12-/m1/s1
InChIKeyZZQLZZDKYBTEQM-GFCCVEGCSA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds8

About [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate

[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate (PubChem CID 99794821) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate
PubChem CID99794821
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate
SMILESCC(C)CCC[C@@H](C)NC(=O)COC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C17H24N4O3/c1-11(2)6-4-7-12(3)18-15(22)10-24-17(23)13-8-5-9-14-16(13)20-21-19-14/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,18,22)(H,19,20,21)/t12-/m1/s1
InChIKeyZZQLZZDKYBTEQM-GFCCVEGCSA-N
XLogP2.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate with MolForge

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Related Compounds

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 18201311
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 18201495
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18207668
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628410
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 46608312
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158301
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18201993

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate?
The IUPAC name of [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate (CID 99794821) is [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate.
What is the SMILES notation for [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate?
The canonical SMILES for [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate is CC(C)CCC[C@@H](C)NC(=O)COC(=O)c1cccc2n[nH]nc12.
What is the InChIKey of [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate?
The InChIKey is ZZQLZZDKYBTEQM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11(2)6-4-7-12(3)18-15(22)10-24-17(23)13-8-5-9-14-16(13)20-21-19-14/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,18,22)(H,19,20,21)/t12-/m1/s1.
What are the key properties of [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate?
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate is sourced from PubChem (CID 99794821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).