[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C25H30N2O4 — CID 55942285

IUPAC[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C25H30N2O4/c1-17(2)23(26-21(28)15-18-9-5-3-6-10-18)25(30)31-16-22(29)27-24(20-13-14-20)19-11-7-4-8-12-19/h3-12,17,20,23-24H,13-16H2,1-2H3,(H,26,28)(H,27,29)/t23-,24?/m0/s1
InChIKeyOZZMWASXOPACKO-UXMRNZNESA-N
MW422.53 g/mol
LogP3.18
Rot. Bonds10

About [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 55942285) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID55942285
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C25H30N2O4/c1-17(2)23(26-21(28)15-18-9-5-3-6-10-18)25(30)31-16-22(29)27-24(20-13-14-20)19-11-7-4-8-12-19/h3-12,17,20,23-24H,13-16H2,1-2H3,(H,26,28)(H,27,29)/t23-,24?/m0/s1
InChIKeyOZZMWASXOPACKO-UXMRNZNESA-N
XLogP3.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] acetate
CID 30313916
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573256
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573226
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
2-(4-aminophenyl)-N-[cyclopropyl(phenyl)methyl]acetamide
CID 43709659
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324727
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848150
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573065
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 55942285) is [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is OZZMWASXOPACKO-UXMRNZNESA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)23(26-21(28)15-18-9-5-3-6-10-18)25(30)31-16-22(29)27-24(20-13-14-20)19-11-7-4-8-12-19/h3-12,17,20,23-24H,13-16H2,1-2H3,(H,26,28)(H,27,29)/t23-,24?/m0/s1.
What are the key properties of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 422.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 55942285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).