2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)

C36H44N2O11S2 — CID 123551906

IUPAC2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(Cc1ccccc1)C(=O)OCCOCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C22H28N2O5.2C7H8O3S/c23-19(15-17-7-3-1-4-8-17)21(25)28-13-11-27-12-14-29-22(26)20(24)16-18-9-5-2-6-10-18;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10,19-20H,11-16,23-24H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyVWUZWTXQMAMPHK-UHFFFAOYSA-N
MW744.89 g/mol
LogP3.71
Rot. Bonds14

About 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)

2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid) (PubChem CID 123551906) has the molecular formula C36H44N2O11S2 and a molecular weight of 744.89 g/mol. Its IUPAC name is 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
PubChem CID123551906
Molecular FormulaC36H44N2O11S2
Molecular Weight744.89 g/mol
Exact Mass744.24
IUPAC Name2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(Cc1ccccc1)C(=O)OCCOCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C22H28N2O5.2C7H8O3S/c23-19(15-17-7-3-1-4-8-17)21(25)28-13-11-27-12-14-29-22(26)20(24)16-18-9-5-2-6-10-18;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10,19-20H,11-16,23-24H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyVWUZWTXQMAMPHK-UHFFFAOYSA-N
XLogP3.71
TPSA222.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
CID 158611117
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid
CID 18676864
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid) (CID 123551906) is 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(Cc1ccccc1)C(=O)OCCOCCOC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)?
The InChIKey is VWUZWTXQMAMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5.2C7H8O3S/c23-19(15-17-7-3-1-4-8-17)21(25)28-13-11-27-12-14-29-22(26)20(24)16-18-9-5-2-6-10-18;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-10,19-20H,11-16,23-24H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)?
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid) has a molecular weight of 744.89 g/mol, XLogP of 3.71, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 123551906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).