[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

C22H23NO6 — CID 8988355

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H23NO6/c1-14(22(26)23-18-8-7-16-4-3-5-17(16)11-18)29-21(25)13-28-19-9-6-15(12-24)10-20(19)27-2/h6-12,14H,3-5,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyUQXZZZVRARDZBB-AWEZNQCLSA-N
MW397.43 g/mol
LogP2.95
Rot. Bonds8

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 8988355) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID8988355
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H23NO6/c1-14(22(26)23-18-8-7-16-4-3-5-17(16)11-18)29-21(25)13-28-19-9-6-15(12-24)10-20(19)27-2/h6-12,14H,3-5,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyUQXZZZVRARDZBB-AWEZNQCLSA-N
XLogP2.95
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.95
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

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753439
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753506
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8730672
[(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
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8983015
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578295
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988337
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735445
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]oxypropanamide
CID 95767292

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 8988355) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is UQXZZZVRARDZBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(22(26)23-18-8-7-16-4-3-5-17(16)11-18)29-21(25)13-28-19-9-6-15(12-24)10-20(19)27-2/h6-12,14H,3-5,13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 397.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8988355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).