[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

C23H29NO6 — CID 7394962

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H29NO6/c1-7-14(2)16-10-8-9-11-18(16)24-22(25)15(3)30-23(26)17-12-20(28-5)21(29-6)13-19(17)27-4/h8-15H,7H2,1-6H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyOOYUKQZAHYRADH-GJZGRUSLSA-N
MW415.49 g/mol
LogP4.41
Rot. Bonds9

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 7394962) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID7394962
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H29NO6/c1-7-14(2)16-10-8-9-11-18(16)24-22(25)15(3)30-23(26)17-12-20(28-5)21(29-6)13-19(17)27-4/h8-15H,7H2,1-6H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyOOYUKQZAHYRADH-GJZGRUSLSA-N
XLogP4.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561202
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765215
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991729
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (CID 7394962) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is OOYUKQZAHYRADH-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H29NO6/c1-7-14(2)16-10-8-9-11-18(16)24-22(25)15(3)30-23(26)17-12-20(28-5)21(29-6)13-19(17)27-4/h8-15H,7H2,1-6H3,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 7394962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).