[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C20H26N2O3 — CID 2662988

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1
InChIInChI=1S/C20H26N2O3/c1-13(2)16(5)21-19(23)12-25-20(24)17-8-10-18(11-9-17)22-14(3)6-7-15(22)4/h6-11,13,16H,12H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyFPLLZWRDZZQHFX-INIZCTEOSA-N
MW342.44 g/mol
LogP3.41
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 2662988) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID2662988
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1
InChIInChI=1S/C20H26N2O3/c1-13(2)16(5)21-19(23)12-25-20(24)17-8-10-18(11-9-17)22-14(3)6-7-15(22)4/h6-11,13,16H,12H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyFPLLZWRDZZQHFX-INIZCTEOSA-N
XLogP3.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640140
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2645754
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552422
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 2662988) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is FPLLZWRDZZQHFX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13(2)16(5)21-19(23)12-25-20(24)17-8-10-18(11-9-17)22-14(3)6-7-15(22)4/h6-11,13,16H,12H2,1-5H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 342.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 2662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).