5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid

C19H22N2O5 — CID 91613691

IUPAC5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid
SMILESC[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1C(=O)O
InChIInChI=1S/C19H22N2O5/c1-11(20)8-13-4-7-15(10-16(13)18(23)24)26-19(25)17(21)9-12-2-5-14(22)6-3-12/h2-7,10-11,17,22H,8-9,20-21H2,1H3,(H,23,24)/t11-,17+/m1/s1
InChIKeyJJNQIUDOCNQZLJ-DIFFPNOSSA-N
MW358.39 g/mol
LogP1.46
Rot. Bonds7

About 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid

5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid (PubChem CID 91613691) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid.

Molecular Properties

Compound Name5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid
PubChem CID91613691
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid
SMILESC[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1C(=O)O
InChIInChI=1S/C19H22N2O5/c1-11(20)8-13-4-7-15(10-16(13)18(23)24)26-19(25)17(21)9-12-2-5-14(22)6-3-12/h2-7,10-11,17,22H,8-9,20-21H2,1H3,(H,23,24)/t11-,17+/m1/s1
InChIKeyJJNQIUDOCNQZLJ-DIFFPNOSSA-N
XLogP1.46
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid?
The IUPAC name of 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid (CID 91613691) is 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid.
What is the SMILES notation for 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid?
The canonical SMILES for 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid is C[C@@H](N)Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid?
The InChIKey is JJNQIUDOCNQZLJ-DIFFPNOSSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-11(20)8-13-4-7-15(10-16(13)18(23)24)26-19(25)17(21)9-12-2-5-14(22)6-3-12/h2-7,10-11,17,22H,8-9,20-21H2,1H3,(H,23,24)/t11-,17+/m1/s1.
What are the key properties of 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid?
5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2-[(2R)-2-aminopropyl]benzoic acid is sourced from PubChem (CID 91613691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).