[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

C23H21NO6 — CID 7753506

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H21NO6/c1-15(23(27)24-19-9-8-17-5-3-4-6-18(17)12-19)30-22(26)14-29-20-10-7-16(13-25)11-21(20)28-2/h3-13,15H,14H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyOTQJLSJIHRBANW-HNNXBMFYSA-N
MW407.42 g/mol
LogP3.61
Rot. Bonds8

About [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753506) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753506
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H21NO6/c1-15(23(27)24-19-9-8-17-5-3-4-6-18(17)12-19)30-22(26)14-29-20-10-7-16(13-25)11-21(20)28-2/h3-13,15H,14H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyOTQJLSJIHRBANW-HNNXBMFYSA-N
XLogP3.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733630
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907753
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753468
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966531
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988337
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821299
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854094
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4832339
(2R)-2-(2-methoxyphenoxy)-N-naphthalen-2-ylpropanamide
CID 805506
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663527

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753506) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is OTQJLSJIHRBANW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-15(23(27)24-19-9-8-17-5-3-4-6-18(17)12-19)30-22(26)14-29-20-10-7-16(13-25)11-21(20)28-2/h3-13,15H,14H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 407.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).