methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate

C15H21NO5 — CID 134867170

IUPACmethyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate
SMILESCOC(=O)C(CO)NC(=O)CCCOCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-20-15(19)13(10-17)16-14(18)8-5-9-21-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,16,18)
InChIKeySMAKUGWWEOXGTO-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.63
Rot. Bonds9

About methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate

methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate (PubChem CID 134867170) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate
PubChem CID134867170
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate
SMILESCOC(=O)C(CO)NC(=O)CCCOCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-20-15(19)13(10-17)16-14(18)8-5-9-21-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,16,18)
InChIKeySMAKUGWWEOXGTO-UHFFFAOYSA-N
XLogP0.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate (CID 134867170) is methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate is COC(=O)C(CO)NC(=O)CCCOCc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate?
The InChIKey is SMAKUGWWEOXGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-20-15(19)13(10-17)16-14(18)8-5-9-21-11-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,16,18).
What are the key properties of methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate?
methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate has a molecular weight of 295.33 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate is sourced from PubChem (CID 134867170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).