[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium

C18H21NO4P+ — CID 130335470

IUPAC[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium
SMILESCC(C)C(N[P+](=O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4P/c1-14(2)17(18(20)22-13-15-9-5-3-6-10-15)19-24(21)23-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,19,21)/q+1
InChIKeyFJIREBRBJLUYHW-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.08
Rot. Bonds8

About [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium

[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium (PubChem CID 130335470) has the molecular formula C18H21NO4P+ and a molecular weight of 346.34 g/mol. Its IUPAC name is [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium
PubChem CID130335470
Molecular FormulaC18H21NO4P+
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium
SMILESCC(C)C(N[P+](=O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO4P/c1-14(2)17(18(20)22-13-15-9-5-3-6-10-15)19-24(21)23-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,19,21)/q+1
InChIKeyFJIREBRBJLUYHW-UHFFFAOYSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-isocyano-3-methylbutanoate
CID 25228999

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium?
The IUPAC name of [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium (CID 130335470) is [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium.
What is the SMILES notation for [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium?
The canonical SMILES for [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium is CC(C)C(N[P+](=O)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium?
The InChIKey is FJIREBRBJLUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4P/c1-14(2)17(18(20)22-13-15-9-5-3-6-10-15)19-24(21)23-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,19,21)/q+1.
What are the key properties of [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium?
[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium has a molecular weight of 346.34 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium is sourced from PubChem (CID 130335470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).