[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

C21H24ClNO4 — CID 8954536

IUPAC[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C21H24ClNO4/c1-13-11-17(18(26-5)12-16(13)22)23-19(24)14(2)27-20(25)21(3,4)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyLXIDAPCUTZYHES-AWEZNQCLSA-N
MW389.88 g/mol
LogP4.51
Rot. Bonds6

About [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (PubChem CID 8954536) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
PubChem CID8954536
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C21H24ClNO4/c1-13-11-17(18(26-5)12-16(13)22)23-19(24)14(2)27-20(25)21(3,4)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyLXIDAPCUTZYHES-AWEZNQCLSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate with MolForge

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Related Compounds

2-(2-tert-butylphenoxy)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 53266468
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984660
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954499
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954453
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954529

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (CID 8954536) is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)C(C)(C)c1ccccc1.
What is the InChIKey of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The InChIKey is LXIDAPCUTZYHES-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-13-11-17(18(26-5)12-16(13)22)23-19(24)14(2)27-20(25)21(3,4)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate has a molecular weight of 389.88 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).