methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate

C18H21NO5 — CID 19877584

IUPACmethyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(O)C(OC)c1ccc2ccccc2c1
InChIInChI=1S/C18H21NO5/c1-23-17(21)9-5-8-16(20)19(22)18(24-2)15-11-10-13-6-3-4-7-14(13)12-15/h3-4,6-7,10-12,18,22H,5,8-9H2,1-2H3
InChIKeySODXJZOZVFOSNO-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.05
Rot. Bonds7

About methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate

methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate (PubChem CID 19877584) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate
PubChem CID19877584
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(O)C(OC)c1ccc2ccccc2c1
InChIInChI=1S/C18H21NO5/c1-23-17(21)9-5-8-16(20)19(22)18(24-2)15-11-10-13-6-3-4-7-14(13)12-15/h3-4,6-7,10-12,18,22H,5,8-9H2,1-2H3
InChIKeySODXJZOZVFOSNO-UHFFFAOYSA-N
XLogP3.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3-methoxy-3-oxopropyl)-(1-naphthalen-2-ylethyl)amino]propanoate
CID 22348138
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
1-naphthalen-2-ylethyl pentanoate
CID 46886522
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
CID 19877611
ethyl 2-(1-naphthalen-2-ylethylamino)acetate
CID 60680493
methyl 3-[methyl-(2-naphthalen-2-ylacetyl)amino]propanoate
CID 61031185
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164

Frequently Asked Questions

What is the IUPAC name of methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate (CID 19877584) is methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)N(O)C(OC)c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate?
The InChIKey is SODXJZOZVFOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-17(21)9-5-8-16(20)19(22)18(24-2)15-11-10-13-6-3-4-7-14(13)12-15/h3-4,6-7,10-12,18,22H,5,8-9H2,1-2H3.
What are the key properties of methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate?
methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate has a molecular weight of 331.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate is sourced from PubChem (CID 19877584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).