3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate

C21H26N2O4 — CID 100951987

IUPAC3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H26N2O4/c22-18(14-16-8-3-1-4-9-16)20(24)26-12-7-13-27-21(25)19(23)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22-23H2/t18-,19-/m0/s1
InChIKeyCHNYXLJFIKISLE-OALUTQOASA-N
MW370.45 g/mol
LogP1.60
Rot. Bonds10

About 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate

3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 100951987) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
PubChem CID100951987
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCCOC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H26N2O4/c22-18(14-16-8-3-1-4-9-16)20(24)26-12-7-13-27-21(25)19(23)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22-23H2/t18-,19-/m0/s1
InChIKeyCHNYXLJFIKISLE-OALUTQOASA-N
XLogP1.60
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate with MolForge

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Related Compounds

3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141103921
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate (CID 100951987) is 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCCCOC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is CHNYXLJFIKISLE-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2O4/c22-18(14-16-8-3-1-4-9-16)20(24)26-12-7-13-27-21(25)19(23)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22-23H2/t18-,19-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate?
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 370.45 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 100951987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).