[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C18H26N2O4 — CID 8848337

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C18H26N2O4/c1-12(2)16(18(23)24-13(3)17(22)20(4)5)19-15(21)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyJHRPBFKMSOQDKE-BBRMVZONSA-N
MW334.42 g/mol
LogP1.39
Rot. Bonds7

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8848337) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8848337
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C18H26N2O4/c1-12(2)16(18(23)24-13(3)17(22)20(4)5)19-15(21)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyJHRPBFKMSOQDKE-BBRMVZONSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573183
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573160
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848255
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848402
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564062
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8848337) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is JHRPBFKMSOQDKE-BBRMVZONSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)16(18(23)24-13(3)17(22)20(4)5)19-15(21)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H,19,21)/t13-,16-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 334.42 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8848337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).