2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C16H22N4O6 — CID 22062738

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C16H22N4O6/c1-9(16(25)26)19-15(24)12(6-10-2-4-11(21)5-3-10)20-14(23)8-18-13(22)7-17/h2-5,9,12,21H,6-8,17H2,1H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)
InChIKeyJTLPAABNNAKEEM-UHFFFAOYSA-N
MW366.37 g/mol
LogP-1.92
Rot. Bonds9

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 22062738) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
PubChem CID22062738
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C16H22N4O6/c1-9(16(25)26)19-15(24)12(6-10-2-4-11(21)5-3-10)20-14(23)8-18-13(22)7-17/h2-5,9,12,21H,6-8,17H2,1H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)
InChIKeyJTLPAABNNAKEEM-UHFFFAOYSA-N
XLogP-1.92
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic 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 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 22062738) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is JTLPAABNNAKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-9(16(25)26)19-15(24)12(6-10-2-4-11(21)5-3-10)20-14(23)8-18-13(22)7-17/h2-5,9,12,21H,6-8,17H2,1H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of -1.92, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 22062738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).