3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid

C26H32N2O10 — CID 3036111

IUPAC3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(O)c(C(CCC(NCC(=O)O)c2cc(CCC(=O)O)ccc2O)NCC(=O)O)c1
InChIInChI=1S/C26H32N2O10/c29-21-7-1-15(3-9-23(31)32)11-17(21)19(27-13-25(35)36)5-6-20(28-14-26(37)38)18-12-16(2-8-22(18)30)4-10-24(33)34/h1-2,7-8,11-12,19-20,27-30H,3-6,9-10,13-14H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyDDNZVAQYZBXDOP-UHFFFAOYSA-N
MW532.55 g/mol
LogP2.04
Rot. Bonds17

About 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid

3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 3036111) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid
PubChem CID3036111
Molecular FormulaC26H32N2O10
Molecular Weight532.55 g/mol
Exact Mass532.21
IUPAC Name3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(O)c(C(CCC(NCC(=O)O)c2cc(CCC(=O)O)ccc2O)NCC(=O)O)c1
InChIInChI=1S/C26H32N2O10/c29-21-7-1-15(3-9-23(31)32)11-17(21)19(27-13-25(35)36)5-6-20(28-14-26(37)38)18-12-16(2-8-22(18)30)4-10-24(33)34/h1-2,7-8,11-12,19-20,27-30H,3-6,9-10,13-14H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyDDNZVAQYZBXDOP-UHFFFAOYSA-N
XLogP2.04
TPSA213.72 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 52.04
H-Bond Donors ≤ 58
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 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid (CID 3036111) is 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid is O=C(O)CCc1ccc(O)c(C(CCC(NCC(=O)O)c2cc(CCC(=O)O)ccc2O)NCC(=O)O)c1.
What is the InChIKey of 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is DDNZVAQYZBXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O10/c29-21-7-1-15(3-9-23(31)32)11-17(21)19(27-13-25(35)36)5-6-20(28-14-26(37)38)18-12-16(2-8-22(18)30)4-10-24(33)34/h1-2,7-8,11-12,19-20,27-30H,3-6,9-10,13-14H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 532.55 g/mol, XLogP of 2.04, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 3036111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).