ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate

C19H34NO5P — CID 91392818

IUPACethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
SMILESCC.CCCCCCCC(=O)NC(c1ccccc1)C(C)OP(=O)(O)O
InChIInChI=1S/C17H28NO5P.C2H6/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;1-2/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);1-2H3
InChIKeyNRIOAESBFNFZLU-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.73
Rot. Bonds11

About ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate

ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate (PubChem CID 91392818) has the molecular formula C19H34NO5P and a molecular weight of 387.46 g/mol. Its IUPAC name is ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Nameethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
PubChem CID91392818
Molecular FormulaC19H34NO5P
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Nameethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
SMILESCC.CCCCCCCC(=O)NC(c1ccccc1)C(C)OP(=O)(O)O
InChIInChI=1S/C17H28NO5P.C2H6/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;1-2/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);1-2H3
InChIKeyNRIOAESBFNFZLU-UHFFFAOYSA-N
XLogP4.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(1R,2R)-3-hydroxy-1-(octanoylamino)-1-phenylpropan-2-yl] phosphate
CID 59924163
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
CID 18339738
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
methyl (2R)-3-(hexanoylamino)-2-nitroso-3-phenylpropanoate
CID 163648636
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
[(3R,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid
CID 101208903
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499

Frequently Asked Questions

What is the IUPAC name of ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate (CID 91392818) is ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate is CC.CCCCCCCC(=O)NC(c1ccccc1)C(C)OP(=O)(O)O.
What is the InChIKey of ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
The InChIKey is NRIOAESBFNFZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO5P.C2H6/c1-3-4-5-6-10-13-16(19)18-17(14(2)23-24(20,21)22)15-11-8-7-9-12-15;1-2/h7-9,11-12,14,17H,3-6,10,13H2,1-2H3,(H,18,19)(H2,20,21,22);1-2H3.
What are the key properties of ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate?
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate has a molecular weight of 387.46 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 91392818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).