[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C21H26N3O3+ — CID 9003362

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-14(20(26)23-19-11-9-17(10-12-19)15(2)25)24(4)13-16-5-7-18(8-6-16)21(27)22-3/h5-12,14H,13H2,1-4H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeyFNZGHRHNBCYIRR-AWEZNQCLSA-O
MW368.46 g/mol
LogP1.29
Rot. Bonds7

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9003362) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9003362
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-14(20(26)23-19-11-9-17(10-12-19)15(2)25)24(4)13-16-5-7-18(8-6-16)21(27)22-3/h5-12,14H,13H2,1-4H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeyFNZGHRHNBCYIRR-AWEZNQCLSA-O
XLogP1.29
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123694
4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
CID 113416120
methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123506
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9123936
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905141
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2549849
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261721
4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443
(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
CID 2657461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9003362) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is FNZGHRHNBCYIRR-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H25N3O3/c1-14(20(26)23-19-11-9-17(10-12-19)15(2)25)24(4)13-16-5-7-18(8-6-16)21(27)22-3/h5-12,14H,13H2,1-4H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 368.46 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9003362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).