2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid

C25H34N2O8 — CID 58211769

IUPAC2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCN(Cc1ccc(CO)cc1O)C(C)C(=O)O)Cc1cc(CO)ccc1O
InChIInChI=1S/C25H34N2O8/c1-3-21(25(34)35)27(13-20-10-17(14-28)5-7-22(20)30)9-8-26(16(2)24(32)33)12-19-6-4-18(15-29)11-23(19)31/h4-7,10-11,16,21,28-31H,3,8-9,12-15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyAKWCZLKCSSTMHW-UHFFFAOYSA-N
MW490.55 g/mol
LogP1.72
Rot. Bonds14

About 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid

2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid (PubChem CID 58211769) has the molecular formula C25H34N2O8 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid
PubChem CID58211769
Molecular FormulaC25H34N2O8
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Name2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCN(Cc1ccc(CO)cc1O)C(C)C(=O)O)Cc1cc(CO)ccc1O
InChIInChI=1S/C25H34N2O8/c1-3-21(25(34)35)27(13-20-10-17(14-28)5-7-22(20)30)9-8-26(16(2)24(32)33)12-19-6-4-18(15-29)11-23(19)31/h4-7,10-11,16,21,28-31H,3,8-9,12-15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyAKWCZLKCSSTMHW-UHFFFAOYSA-N
XLogP1.72
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid?
The IUPAC name of 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid (CID 58211769) is 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid is CCC(C(=O)O)N(CCN(Cc1ccc(CO)cc1O)C(C)C(=O)O)Cc1cc(CO)ccc1O.
What is the InChIKey of 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid?
The InChIKey is AKWCZLKCSSTMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O8/c1-3-21(25(34)35)27(13-20-10-17(14-28)5-7-22(20)30)9-8-26(16(2)24(32)33)12-19-6-4-18(15-29)11-23(19)31/h4-7,10-11,16,21,28-31H,3,8-9,12-15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid?
2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid has a molecular weight of 490.55 g/mol, XLogP of 1.72, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 58211769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).