2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid

C22H29N3O14 — CID 20761027

IUPAC2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(COc1ccc(O)cc1C(=O)O)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C22H29N3O14/c26-14-1-2-16(15(5-14)22(37)38)39-12-13(25(10-20(33)34)11-21(35)36)6-23(7-17(27)28)3-4-24(8-18(29)30)9-19(31)32/h1-2,5,13,26H,3-4,6-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyZCWHAMVFFKUNJX-UHFFFAOYSA-N
MW559.48 g/mol
LogP-1.83
Rot. Bonds20

About 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid

2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid (PubChem CID 20761027) has the molecular formula C22H29N3O14 and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
PubChem CID20761027
Molecular FormulaC22H29N3O14
Molecular Weight559.48 g/mol
Exact Mass559.16
IUPAC Name2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(COc1ccc(O)cc1C(=O)O)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C22H29N3O14/c26-14-1-2-16(15(5-14)22(37)38)39-12-13(25(10-20(33)34)11-21(35)36)6-23(7-17(27)28)3-4-24(8-18(29)30)9-19(31)32/h1-2,5,13,26H,3-4,6-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyZCWHAMVFFKUNJX-UHFFFAOYSA-N
XLogP-1.83
TPSA262.98 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 5-1.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 21015757
2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 59098713
2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid
CID 20761053
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 67746014
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid
CID 134372222
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942
2-hydroperoxy-5-hydroxybenzoic acid
CID 19099205
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
CID 91468399
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(2-hydroperoxyethyl)amino]-3-[4-(4-phosphonooxyphenyl)phenoxy]propyl]amino]acetic acid
CID 58766282

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid (CID 20761027) is 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid is O=C(O)CN(CCN(CC(=O)O)CC(COc1ccc(O)cc1C(=O)O)N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid?
The InChIKey is ZCWHAMVFFKUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O14/c26-14-1-2-16(15(5-14)22(37)38)39-12-13(25(10-20(33)34)11-21(35)36)6-23(7-17(27)28)3-4-24(8-18(29)30)9-19(31)32/h1-2,5,13,26H,3-4,6-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid?
2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid has a molecular weight of 559.48 g/mol, XLogP of -1.83, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid is sourced from PubChem (CID 20761027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).