[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C25H32N2O4 — CID 7573256

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCCC[C@H](NC(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-4-11-21(20-14-9-6-10-15-20)26-23(29)17-31-25(30)24(18(2)3)27-22(28)16-19-12-7-5-8-13-19/h5-10,12-15,18,21,24H,4,11,16-17H2,1-3H3,(H,26,29)(H,27,28)/t21-,24-/m0/s1
InChIKeyBWWJTZZXPDAQOP-URXFXBBRSA-N
MW424.54 g/mol
LogP3.57
Rot. Bonds11

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573256) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573256
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCCC[C@H](NC(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-4-11-21(20-14-9-6-10-15-20)26-23(29)17-31-25(30)24(18(2)3)27-22(28)16-19-12-7-5-8-13-19/h5-10,12-15,18,21,24H,4,11,16-17H2,1-3H3,(H,26,29)(H,27,28)/t21-,24-/m0/s1
InChIKeyBWWJTZZXPDAQOP-URXFXBBRSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 9459247
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573226
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55942285
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927719
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
2-(4-acetamidophenyl)-N-[(1R)-1-phenylbutyl]acetamide
CID 27856977
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 18272552

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573256) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CCC[C@H](NC(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is BWWJTZZXPDAQOP-URXFXBBRSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-11-21(20-14-9-6-10-15-20)26-23(29)17-31-25(30)24(18(2)3)27-22(28)16-19-12-7-5-8-13-19/h5-10,12-15,18,21,24H,4,11,16-17H2,1-3H3,(H,26,29)(H,27,28)/t21-,24-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 424.54 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).