[2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium

C20H22NO5+ — CID 143048275

IUPAC[2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium
SMILESCC(OC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C([NH3+])C(=O)O
InChIInChI=1S/C20H21NO5/c1-12(20(25)26-13(2)17(21)19(23)24)15-9-6-10-16(11-15)18(22)14-7-4-3-5-8-14/h3-13,17H,21H2,1-2H3,(H,23,24)/p+1/t12-,13?,17?/m0/s1
InChIKeyHADQDFSMKSXZKJ-POZPTJLLSA-O
MW356.40 g/mol
LogP1.65
Rot. Bonds7

About [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium

[2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium (PubChem CID 143048275) has the molecular formula C20H22NO5+ and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium.

Molecular Properties

Compound Name[2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium
PubChem CID143048275
Molecular FormulaC20H22NO5+
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name[2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium
SMILESCC(OC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C([NH3+])C(=O)O
InChIInChI=1S/C20H21NO5/c1-12(20(25)26-13(2)17(21)19(23)24)15-9-6-10-16(11-15)18(22)14-7-4-3-5-8-14/h3-13,17H,21H2,1-2H3,(H,23,24)/p+1/t12-,13?,17?/m0/s1
InChIKeyHADQDFSMKSXZKJ-POZPTJLLSA-O
XLogP1.65
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium with MolForge

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Related Compounds

propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142681770
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium?
The IUPAC name of [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium (CID 143048275) is [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium.
What is the SMILES notation for [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium?
The canonical SMILES for [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium is CC(OC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1)C([NH3+])C(=O)O.
What is the InChIKey of [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium?
The InChIKey is HADQDFSMKSXZKJ-POZPTJLLSA-O. The full InChI is InChI=1S/C20H21NO5/c1-12(20(25)26-13(2)17(21)19(23)24)15-9-6-10-16(11-15)18(22)14-7-4-3-5-8-14/h3-13,17H,21H2,1-2H3,(H,23,24)/p+1/t12-,13?,17?/m0/s1.
What are the key properties of [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium?
[2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium has a molecular weight of 356.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(3-benzoylphenyl)propanoyl]oxy-1-carboxypropyl]azanium is sourced from PubChem (CID 143048275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).