methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate

C19H27NO6 — CID 134836974

IUPACmethyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)C(OCc1ccccc1)C(C)(C)COC(C)=O
InChIInChI=1S/C19H27NO6/c1-14(21)26-13-19(2,3)17(18(23)20-11-10-16(22)24-4)25-12-15-8-6-5-7-9-15/h5-9,17H,10-13H2,1-4H3,(H,20,23)
InChIKeyGCLPXTIICBRURE-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.84
Rot. Bonds10

About methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate

methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate (PubChem CID 134836974) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate
PubChem CID134836974
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namemethyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)C(OCc1ccccc1)C(C)(C)COC(C)=O
InChIInChI=1S/C19H27NO6/c1-14(21)26-13-19(2,3)17(18(23)20-11-10-16(22)24-4)25-12-15-8-6-5-7-9-15/h5-9,17H,10-13H2,1-4H3,(H,20,23)
InChIKeyGCLPXTIICBRURE-UHFFFAOYSA-N
XLogP1.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate (CID 134836974) is methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate is COC(=O)CCNC(=O)C(OCc1ccccc1)C(C)(C)COC(C)=O.
What is the InChIKey of methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate?
The InChIKey is GCLPXTIICBRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-14(21)26-13-19(2,3)17(18(23)20-11-10-16(22)24-4)25-12-15-8-6-5-7-9-15/h5-9,17H,10-13H2,1-4H3,(H,20,23).
What are the key properties of methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate?
methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate has a molecular weight of 365.43 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetyloxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoate is sourced from PubChem (CID 134836974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).