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

C22H20ClNO5 — CID 7681304

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc(Cl)c1OC
InChIInChI=1S/C22H20ClNO5/c1-13(21(25)24-17-9-8-14-6-4-5-7-15(14)10-17)29-22(26)16-11-18(23)20(28-3)19(12-16)27-2/h4-13H,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeySURGBRJNHURMIC-ZDUSSCGKSA-N
MW413.86 g/mol
LogP4.69
Rot. Bonds6

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

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681304) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681304
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc(Cl)c1OC
InChIInChI=1S/C22H20ClNO5/c1-13(21(25)24-17-9-8-14-6-4-5-7-15(14)10-17)29-22(26)16-11-18(23)20(28-3)19(12-16)27-2/h4-13H,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeySURGBRJNHURMIC-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-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654437
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711650
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[(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] 4-methylbenzoate
CID 7972159
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7681304) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is SURGBRJNHURMIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13(21(25)24-17-9-8-14-6-4-5-7-15(14)10-17)29-22(26)16-11-18(23)20(28-3)19(12-16)27-2/h4-13H,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-(naphthalen-2-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-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).