[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C24H30N2O4 — CID 8563572

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C24H30N2O4/c1-15(2)22(26-21(27)14-19-9-7-6-8-10-19)24(29)30-18(5)23(28)25-20-13-16(3)11-12-17(20)4/h6-13,15,18,22H,14H2,1-5H3,(H,25,28)(H,26,27)/t18-,22-/m0/s1
InChIKeyWJSZSNFEJZECGX-AVRDEDQJSA-N
MW410.51 g/mol
LogP3.56
Rot. Bonds8

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8563572) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8563572
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C24H30N2O4/c1-15(2)22(26-21(27)14-19-9-7-6-8-10-19)24(29)30-18(5)23(28)25-20-13-16(3)11-12-17(20)4/h6-13,15,18,22H,14H2,1-5H3,(H,25,28)(H,26,27)/t18-,22-/m0/s1
InChIKeyWJSZSNFEJZECGX-AVRDEDQJSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848255
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573160
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564062
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46629703
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324312
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848402
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573166
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate
CID 42294435
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848337
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
2-[bis(2-phenylacetyl)amino]-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 21156535

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8563572) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is WJSZSNFEJZECGX-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15(2)22(26-21(27)14-19-9-7-6-8-10-19)24(29)30-18(5)23(28)25-20-13-16(3)11-12-17(20)4/h6-13,15,18,22H,14H2,1-5H3,(H,25,28)(H,26,27)/t18-,22-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 410.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8563572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).