[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C22H20ClNO5 — CID 7362863

IUPAC[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc(Cl)c1OC
InChIInChI=1S/C22H20ClNO5/c1-13(21(25)24-18-10-6-8-14-7-4-5-9-16(14)18)29-22(26)15-11-17(23)20(28-3)19(12-15)27-2/h4-13H,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyMLDYADQXJSWBCJ-ZDUSSCGKSA-N
MW413.86 g/mol
LogP4.69
Rot. Bonds6

About [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7362863) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7362863
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc(Cl)c1OC
InChIInChI=1S/C22H20ClNO5/c1-13(21(25)24-18-10-6-8-14-7-4-5-9-16(14)18)29-22(26)15-11-17(23)20(28-3)19(12-15)27-2/h4-13H,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyMLDYADQXJSWBCJ-ZDUSSCGKSA-N
XLogP4.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681304
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 42975967
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991700
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952640

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7362863) is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is MLDYADQXJSWBCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13(21(25)24-18-10-6-8-14-7-4-5-9-16(14)18)29-22(26)15-11-17(23)20(28-3)19(12-15)27-2/h4-13H,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 413.86 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7362863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).