2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate

C28H32N2O4 — CID 102020436

IUPAC2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCc1ccc(CCOC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2O4/c29-25(19-23-7-3-1-4-8-23)27(31)33-17-15-21-11-13-22(14-12-21)16-18-34-28(32)26(30)20-24-9-5-2-6-10-24/h1-14,25-26H,15-20,29-30H2/t25-,26-/m0/s1
InChIKeyKUJPHKPULRNLRK-UIOOFZCWSA-N
MW460.57 g/mol
LogP3.00
Rot. Bonds12

About 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate

2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 102020436) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID102020436
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCc1ccc(CCOC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2O4/c29-25(19-23-7-3-1-4-8-23)27(31)33-17-15-21-11-13-22(14-12-21)16-18-34-28(32)26(30)20-24-9-5-2-6-10-24/h1-14,25-26H,15-20,29-30H2/t25-,26-/m0/s1
InChIKeyKUJPHKPULRNLRK-UIOOFZCWSA-N
XLogP3.00
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate with MolForge

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Related Compounds

2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate (CID 102020436) is 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCCc1ccc(CCOC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is KUJPHKPULRNLRK-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N2O4/c29-25(19-23-7-3-1-4-8-23)27(31)33-17-15-21-11-13-22(14-12-21)16-18-34-28(32)26(30)20-24-9-5-2-6-10-24/h1-14,25-26H,15-20,29-30H2/t25-,26-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate?
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 460.57 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 102020436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).