2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

C23H26N3O14-5 — CID 21015757

IUPAC2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESCOc1ccc(OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C23H31N3O14/c1-39-15-2-3-17(16(6-15)23(37)38)40-13-14(26(11-21(33)34)12-22(35)36)7-24(8-18(27)28)4-5-25(9-19(29)30)10-20(31)32/h2-3,6,14H,4-5,7-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-5
InChIKeyCRUSLXKOHMQVKL-UHFFFAOYSA-I
MW568.47 g/mol
LogP-8.20
Rot. Bonds21

About 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (PubChem CID 21015757) has the molecular formula C23H26N3O14-5 and a molecular weight of 568.47 g/mol. Its IUPAC name is 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
PubChem CID21015757
Molecular FormulaC23H26N3O14-5
Molecular Weight568.47 g/mol
Exact Mass568.14
IUPAC Name2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESCOc1ccc(OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C23H31N3O14/c1-39-15-2-3-17(16(6-15)23(37)38)40-13-14(26(11-21(33)34)12-22(35)36)7-24(8-18(27)28)4-5-25(9-19(29)30)10-20(31)32/h2-3,6,14H,4-5,7-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-5
InChIKeyCRUSLXKOHMQVKL-UHFFFAOYSA-I
XLogP-8.20
TPSA266.13 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 5-8.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
CID 20761027
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
2-[(4-fluoro-2-methylphenyl)methoxy]-5-methoxybenzoic acid
CID 114345678
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (CID 21015757) is 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is COc1ccc(OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The InChIKey is CRUSLXKOHMQVKL-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H31N3O14/c1-39-15-2-3-17(16(6-15)23(37)38)40-13-14(26(11-21(33)34)12-22(35)36)7-24(8-18(27)28)4-5-25(9-19(29)30)10-20(31)32/h2-3,6,14H,4-5,7-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-5.
What are the key properties of 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate has a molecular weight of 568.47 g/mol, XLogP of -8.20, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 21015757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).