methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate

C17H25NO4 — CID 125496724

IUPACmethyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
SMILESCOC(=O)CCN(CCc1ccccc1)C[C@H](C)C(=O)OC
InChIInChI=1S/C17H25NO4/c1-14(17(20)22-3)13-18(12-10-16(19)21-2)11-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3/t14-/m0/s1
InChIKeyJRTOCGYWFCDTJC-AWEZNQCLSA-N
MW307.39 g/mol
LogP1.90
Rot. Bonds9

About methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate

methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate (PubChem CID 125496724) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
PubChem CID125496724
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
SMILESCOC(=O)CCN(CCc1ccccc1)C[C@H](C)C(=O)OC
InChIInChI=1S/C17H25NO4/c1-14(17(20)22-3)13-18(12-10-16(19)21-2)11-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3/t14-/m0/s1
InChIKeyJRTOCGYWFCDTJC-AWEZNQCLSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
2-methyl-3-[2-methylpropyl(2-phenylethyl)amino]propanoic acid
CID 82328998
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
CID 82328947
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 2-(ethylamino)-3-[methyl(2-phenylethyl)amino]propanoate
CID 65487284

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate (CID 125496724) is methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate is COC(=O)CCN(CCc1ccccc1)C[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate?
The InChIKey is JRTOCGYWFCDTJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-14(17(20)22-3)13-18(12-10-16(19)21-2)11-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate?
methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate has a molecular weight of 307.39 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate is sourced from PubChem (CID 125496724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).