[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate

C21H25N3O4 — CID 42294435

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)C[C@H](NC(N)=O)c2ccccc2)c1
InChIInChI=1S/C21H25N3O4/c1-13-9-10-14(2)17(11-13)23-20(26)15(3)28-19(25)12-18(24-21(22)27)16-7-5-4-6-8-16/h4-11,15,18H,12H2,1-3H3,(H,23,26)(H3,22,24,27)/t15-,18+/m1/s1
InChIKeyBMBXHAIGTBKDDM-QAPCUYQASA-N
MW383.45 g/mol
LogP2.97
Rot. Bonds7

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate (PubChem CID 42294435) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate
PubChem CID42294435
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)C[C@H](NC(N)=O)c2ccccc2)c1
InChIInChI=1S/C21H25N3O4/c1-13-9-10-14(2)17(11-13)23-20(26)15(3)28-19(25)12-18(24-21(22)27)16-7-5-4-6-8-16/h4-11,15,18H,12H2,1-3H3,(H,23,26)(H3,22,24,27)/t15-,18+/m1/s1
InChIKeyBMBXHAIGTBKDDM-QAPCUYQASA-N
XLogP2.97
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46629703
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607795
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
(3R)-3-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-3-phenylpropanamide
CID 41172294
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384094
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate (CID 42294435) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)C[C@H](NC(N)=O)c2ccccc2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is BMBXHAIGTBKDDM-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-9-10-14(2)17(11-13)23-20(26)15(3)28-19(25)12-18(24-21(22)27)16-7-5-4-6-8-16/h4-11,15,18H,12H2,1-3H3,(H,23,26)(H3,22,24,27)/t15-,18+/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 383.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 42294435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).