2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate

C22H26N2O4 — CID 57319668

IUPAC2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate
SMILESCC(C(=O)OC(=O)[C@@H](N)CCCCN)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H26N2O4/c1-15(21(26)28-22(27)19(24)12-5-6-13-23)17-10-7-11-18(14-17)20(25)16-8-3-2-4-9-16/h2-4,7-11,14-15,19H,5-6,12-13,23-24H2,1H3/t15?,19-/m0/s1
InChIKeyOMALKRNSHWCSBC-FUBQLUNQSA-N
MW382.46 g/mol
LogP2.55
Rot. Bonds9

About 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate

2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate (PubChem CID 57319668) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate
PubChem CID57319668
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate
SMILESCC(C(=O)OC(=O)[C@@H](N)CCCCN)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H26N2O4/c1-15(21(26)28-22(27)19(24)12-5-6-13-23)17-10-7-11-18(14-17)20(25)16-8-3-2-4-9-16/h2-4,7-11,14-15,19H,5-6,12-13,23-24H2,1H3/t15?,19-/m0/s1
InChIKeyOMALKRNSHWCSBC-FUBQLUNQSA-N
XLogP2.55
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid
CID 163727242
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid
CID 155451997
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate (CID 57319668) is 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate is CC(C(=O)OC(=O)[C@@H](N)CCCCN)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate?
The InChIKey is OMALKRNSHWCSBC-FUBQLUNQSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(21(26)28-22(27)19(24)12-5-6-13-23)17-10-7-11-18(14-17)20(25)16-8-3-2-4-9-16/h2-4,7-11,14-15,19H,5-6,12-13,23-24H2,1H3/t15?,19-/m0/s1.
What are the key properties of 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate?
2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate has a molecular weight of 382.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 57319668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).