[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

C22H27NO5 — CID 7561202

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C22H27NO5/c1-6-14(2)17-9-7-8-10-19(17)23-21(24)15(3)28-22(25)18-13-16(26-4)11-12-20(18)27-5/h7-15H,6H2,1-5H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyVZBVQHFCEWLMRF-CABCVRRESA-N
MW385.46 g/mol
LogP4.40
Rot. Bonds8

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (PubChem CID 7561202) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
PubChem CID7561202
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C22H27NO5/c1-6-14(2)17-9-7-8-10-19(17)23-21(24)15(3)28-22(25)18-13-16(26-4)11-12-20(18)27-5/h7-15H,6H2,1-5H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyVZBVQHFCEWLMRF-CABCVRRESA-N
XLogP4.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991729
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419378
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419381
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 8905168
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (CID 7561202) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The InChIKey is VZBVQHFCEWLMRF-CABCVRRESA-N. The full InChI is InChI=1S/C22H27NO5/c1-6-14(2)17-9-7-8-10-19(17)23-21(24)15(3)28-22(25)18-13-16(26-4)11-12-20(18)27-5/h7-15H,6H2,1-5H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate has a molecular weight of 385.46 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7561202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).