methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate

C15H21NO4 — CID 22910332

IUPACmethyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
SMILESCOC(=O)C(NCC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO4/c1-11(2)14(15(18)19-3)16-9-13(17)20-10-12-7-5-4-6-8-12/h4-8,11,14,16H,9-10H2,1-3H3
InChIKeyPLMZQCKSBYZWKI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.52
Rot. Bonds7

About methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate

methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate (PubChem CID 22910332) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
PubChem CID22910332
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
SMILESCOC(=O)C(NCC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO4/c1-11(2)14(15(18)19-3)16-9-13(17)20-10-12-7-5-4-6-8-12/h4-8,11,14,16H,9-10H2,1-3H3
InChIKeyPLMZQCKSBYZWKI-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
CID 22859676
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
CID 146503042
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
(2S)-4-hydroxy-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 166706316
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
benzyl 3-hydroxybutanoate
CID 562226

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate (CID 22910332) is methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate is COC(=O)C(NCC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
The InChIKey is PLMZQCKSBYZWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)14(15(18)19-3)16-9-13(17)20-10-12-7-5-4-6-8-12/h4-8,11,14,16H,9-10H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate is sourced from PubChem (CID 22910332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).