3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

C26H32N2O10 — CID 164754092

IUPAC3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESO=COCCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)COC=O)c1
InChIInChI=1S/C26H32N2O10/c29-17-37-10-7-20-2-5-24(32)22(12-20)14-28(16-38-18-30)9-8-27(15-26(35)36)13-21-11-19(1-4-23(21)31)3-6-25(33)34/h1-2,4-5,11-12,17-18,31-32H,3,6-10,13-16H2,(H,33,34)(H,35,36)
InChIKeyDXVPVURDXVEPPN-UHFFFAOYSA-N
MW532.55 g/mol
LogP1.35
Rot. Bonds19

About 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 164754092) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
PubChem CID164754092
Molecular FormulaC26H32N2O10
Molecular Weight532.55 g/mol
Exact Mass532.21
IUPAC Name3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESO=COCCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)COC=O)c1
InChIInChI=1S/C26H32N2O10/c29-17-37-10-7-20-2-5-24(32)22(12-20)14-28(16-38-18-30)9-8-27(15-26(35)36)13-21-11-19(1-4-23(21)31)3-6-25(33)34/h1-2,4-5,11-12,17-18,31-32H,3,6-10,13-16H2,(H,33,34)(H,35,36)
InChIKeyDXVPVURDXVEPPN-UHFFFAOYSA-N
XLogP1.35
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 176943858
2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 156747028
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 162704061
2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid
CID 135252395
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58211762
3-[3-[[(2-butoxy-2-oxoethyl)-[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 130195993
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (CID 164754092) is 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is O=COCCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)COC=O)c1.
What is the InChIKey of 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is DXVPVURDXVEPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O10/c29-17-37-10-7-20-2-5-24(32)22(12-20)14-28(16-38-18-30)9-8-27(15-26(35)36)13-21-11-19(1-4-23(21)31)3-6-25(33)34/h1-2,4-5,11-12,17-18,31-32H,3,6-10,13-16H2,(H,33,34)(H,35,36).
What are the key properties of 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 532.55 g/mol, XLogP of 1.35, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 164754092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).