2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate

C16H23NO4 — CID 141445219

IUPAC2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate
SMILESCOC[C@H](C(=O)NCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C16H23NO4/c1-12(2)10-21-16(19)14(11-20-3)15(18)17-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyLIYLLKWZYJQHOT-CQSZACIVSA-N
MW293.36 g/mol
LogP1.76
Rot. Bonds8

About 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate

2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate (PubChem CID 141445219) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate.

Molecular Properties

Compound Name2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate
PubChem CID141445219
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate
SMILESCOC[C@H](C(=O)NCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C16H23NO4/c1-12(2)10-21-16(19)14(11-20-3)15(18)17-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyLIYLLKWZYJQHOT-CQSZACIVSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
2-methylpropyl N-[1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 123797558
N-benzyl-2-(chloromethyl)-3-methoxypropanamide
CID 143985847
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
(2S)-N-benzyl-2-[[2-(ethylamino)acetyl]amino]-3-methoxypropanamide
CID 10979254
N-benzyl-2-methylpropanamide;methane
CID 160760567
methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
CID 121013025

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate?
The IUPAC name of 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate (CID 141445219) is 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate.
What is the SMILES notation for 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate?
The canonical SMILES for 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate is COC[C@H](C(=O)NCc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate?
The InChIKey is LIYLLKWZYJQHOT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)10-21-16(19)14(11-20-3)15(18)17-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,18)/t14-/m1/s1.
What are the key properties of 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate?
2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate has a molecular weight of 293.36 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R)-3-(benzylamino)-2-(methoxymethyl)-3-oxopropanoate is sourced from PubChem (CID 141445219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).