3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

C27H35N3O9 — CID 129093134

IUPAC3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)CC(=O)O)c1
InChIInChI=1S/C27H35N3O9/c1-28-24(33)8-4-18-2-6-22(31)20(12-18)14-29(16-26(36)37)10-11-30(17-27(38)39)15-21-13-19(3-7-23(21)32)5-9-25(34)35/h2-3,6-7,12-13,31-32H,4-5,8-11,14-17H2,1H3,(H,28,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyZRKJPQVEEPLRSQ-UHFFFAOYSA-N
MW545.59 g/mol
LogP1.27
Rot. Bonds17

About 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 129093134) has the molecular formula C27H35N3O9 and a molecular weight of 545.59 g/mol. Its IUPAC name is 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
PubChem CID129093134
Molecular FormulaC27H35N3O9
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)CC(=O)O)c1
InChIInChI=1S/C27H35N3O9/c1-28-24(33)8-4-18-2-6-22(31)20(12-18)14-29(16-26(36)37)10-11-30(17-27(38)39)15-21-13-19(3-7-23(21)32)5-9-25(34)35/h2-3,6-7,12-13,31-32H,4-5,8-11,14-17H2,1H3,(H,28,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyZRKJPQVEEPLRSQ-UHFFFAOYSA-N
XLogP1.27
TPSA187.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 51.27
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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Related Compounds

3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 176943858
3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 164754092
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-[[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-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
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-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
3-(3-ethyl-4-hydroxyphenyl)-N'-[3-(3-ethyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 139673631
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 19814547

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (CID 129093134) is 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is CNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)CC(=O)O)c1.
What is the InChIKey of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is ZRKJPQVEEPLRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O9/c1-28-24(33)8-4-18-2-6-22(31)20(12-18)14-29(16-26(36)37)10-11-30(17-27(38)39)15-21-13-19(3-7-23(21)32)5-9-25(34)35/h2-3,6-7,12-13,31-32H,4-5,8-11,14-17H2,1H3,(H,28,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 545.59 g/mol, XLogP of 1.27, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 129093134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).