[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

C21H21NO6 — CID 8600698

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H21NO6/c1-26-18-11-14(12-23)7-10-17(18)27-13-19(24)28-20(15-5-3-2-4-6-15)21(25)22-16-8-9-16/h2-7,10-12,16,20H,8-9,13H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyNCZKRVMCDUNULT-FQEVSTJZSA-N
MW383.40 g/mol
LogP2.45
Rot. Bonds9

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 8600698) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID8600698
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H21NO6/c1-26-18-11-14(12-23)7-10-17(18)27-13-19(24)28-20(15-5-3-2-4-6-15)21(25)22-16-8-9-16/h2-7,10-12,16,20H,8-9,13H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyNCZKRVMCDUNULT-FQEVSTJZSA-N
XLogP2.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.45
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

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
CID 8600938
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907861
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667519
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854091
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753506
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 16589188
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 8600698) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)O[C@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is NCZKRVMCDUNULT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-18-11-14(12-23)7-10-17(18)27-13-19(24)28-20(15-5-3-2-4-6-15)21(25)22-16-8-9-16/h2-7,10-12,16,20H,8-9,13H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 383.40 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8600698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).