[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C23H36N2O4 — CID 18272552

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C23H36N2O4/c1-16(2)13-25(14-17(3)4)21(27)15-29-23(28)22(18(5)6)24-20(26)12-19-10-8-7-9-11-19/h7-11,16-18,22H,12-15H2,1-6H3,(H,24,26)/t22-/m0/s1
InChIKeyBPTLEFVJTNZFHI-QFIPXVFZSA-N
MW404.55 g/mol
LogP3.05
Rot. Bonds11

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 18272552) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID18272552
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C23H36N2O4/c1-16(2)13-25(14-17(3)4)21(27)15-29-23(28)22(18(5)6)24-20(26)12-19-10-8-7-9-11-19/h7-11,16-18,22H,12-15H2,1-6H3,(H,24,26)/t22-/m0/s1
InChIKeyBPTLEFVJTNZFHI-QFIPXVFZSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (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-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848386
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573226
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573256
(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
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55942285
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573166

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 18272552) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)CN(CC(C)C)C(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is BPTLEFVJTNZFHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-16(2)13-25(14-17(3)4)21(27)15-29-23(28)22(18(5)6)24-20(26)12-19-10-8-7-9-11-19/h7-11,16-18,22H,12-15H2,1-6H3,(H,24,26)/t22-/m0/s1.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 404.55 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 18272552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).