[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C17H21NO5 — CID 8848057

IUPAC[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@H]1CCOC1=O
InChIInChI=1S/C17H21NO5/c1-11(2)15(17(21)23-13-8-9-22-16(13)20)18-14(19)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyZKBOGHXRCVJFSZ-ZFWWWQNUSA-N
MW319.36 g/mol
LogP1.23
Rot. Bonds6

About [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8848057) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8848057
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@H]1CCOC1=O
InChIInChI=1S/C17H21NO5/c1-11(2)15(17(21)23-13-8-9-22-16(13)20)18-14(19)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyZKBOGHXRCVJFSZ-ZFWWWQNUSA-N
XLogP1.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55942285
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
N-cyclopentyl-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 42909311
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573065
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324727
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848337
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide;hydrochloride
CID 119373353
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8848057) is [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@H]1CCOC1=O.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is ZKBOGHXRCVJFSZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(2)15(17(21)23-13-8-9-22-16(13)20)18-14(19)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 319.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8848057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).