4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid

C26H34N4O12 — CID 88617388

IUPAC4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid
SMILESO=C(O)C(NCCNC(NC(O)CC(C(=O)O)c1ccccc1O)C(=O)O)NC(O)CC(C(=O)O)c1ccccc1O
InChIInChI=1S/C26H34N4O12/c31-17-7-3-1-5-13(17)15(23(35)36)11-19(33)29-21(25(39)40)27-9-10-28-22(26(41)42)30-20(34)12-16(24(37)38)14-6-2-4-8-18(14)32/h1-8,15-16,19-22,27-34H,9-12H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyFCBNQYOMYXOTQK-UHFFFAOYSA-N
MW594.57 g/mol
LogP-1.27
Rot. Bonds19

About 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid

4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid (PubChem CID 88617388) has the molecular formula C26H34N4O12 and a molecular weight of 594.57 g/mol. Its IUPAC name is 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid
PubChem CID88617388
Molecular FormulaC26H34N4O12
Molecular Weight594.57 g/mol
Exact Mass594.22
IUPAC Name4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid
SMILESO=C(O)C(NCCNC(NC(O)CC(C(=O)O)c1ccccc1O)C(=O)O)NC(O)CC(C(=O)O)c1ccccc1O
InChIInChI=1S/C26H34N4O12/c31-17-7-3-1-5-13(17)15(23(35)36)11-19(33)29-21(25(39)40)27-9-10-28-22(26(41)42)30-20(34)12-16(24(37)38)14-6-2-4-8-18(14)32/h1-8,15-16,19-22,27-34H,9-12H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyFCBNQYOMYXOTQK-UHFFFAOYSA-N
XLogP-1.27
TPSA278.24 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 5-1.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid with MolForge

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Related Compounds

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
7-hydroxy-2-(2-hydroxyphenyl)heptanoic acid
CID 140509835
CID 70117604
CID 70117604
2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 58038872
3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoic acid
CID 117244430
1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one
CID 174790624
potassium;hydride;(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetic acid
CID 173256865
sodium;hydride;2-hydroxy-2-(2-hydroxyphenyl)acetic acid
CID 173256812
ethyl 2-(2-hydroxyphenyl)-2-(propylamino)acetate
CID 116684887

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid?
The IUPAC name of 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid (CID 88617388) is 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid?
The canonical SMILES for 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid is O=C(O)C(NCCNC(NC(O)CC(C(=O)O)c1ccccc1O)C(=O)O)NC(O)CC(C(=O)O)c1ccccc1O.
What is the InChIKey of 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid?
The InChIKey is FCBNQYOMYXOTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O12/c31-17-7-3-1-5-13(17)15(23(35)36)11-19(33)29-21(25(39)40)27-9-10-28-22(26(41)42)30-20(34)12-16(24(37)38)14-6-2-4-8-18(14)32/h1-8,15-16,19-22,27-34H,9-12H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid?
4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid has a molecular weight of 594.57 g/mol, XLogP of -1.27, 19 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxy-[2-[[carboxy-[[3-carboxy-1-hydroxy-3-(2-hydroxyphenyl)propyl]amino]methyl]amino]ethylamino]methyl]amino]-4-hydroxy-2-(2-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 88617388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).