2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid

C31H39N3O14 — CID 59098713

IUPAC2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid
SMILESCc1ccc(COc2ccc(OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c(CC(=O)O)c2)cc1
InChIInChI=1S/C31H39N3O14/c1-20-2-4-21(5-3-20)18-47-24-6-7-25(22(10-24)11-26(35)36)48-19-23(34(16-30(43)44)17-31(45)46)12-32(13-27(37)38)8-9-33(14-28(39)40)15-29(41)42/h2-7,10,23H,8-9,11-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyFQTKVXUQPIGMEF-UHFFFAOYSA-N
MW677.66 g/mol
LogP0.28
Rot. Bonds24

About 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid (PubChem CID 59098713) has the molecular formula C31H39N3O14 and a molecular weight of 677.66 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid
PubChem CID59098713
Molecular FormulaC31H39N3O14
Molecular Weight677.66 g/mol
Exact Mass677.24
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid
SMILESCc1ccc(COc2ccc(OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c(CC(=O)O)c2)cc1
InChIInChI=1S/C31H39N3O14/c1-20-2-4-21(5-3-20)18-47-24-6-7-25(22(10-24)11-26(35)36)48-19-23(34(16-30(43)44)17-31(45)46)12-32(13-27(37)38)8-9-33(14-28(39)40)15-29(41)42/h2-7,10,23H,8-9,11-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyFQTKVXUQPIGMEF-UHFFFAOYSA-N
XLogP0.28
TPSA251.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

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]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
CID 20761027
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 67746014
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 21015757
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid (CID 59098713) is 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid is Cc1ccc(COc2ccc(OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid?
The InChIKey is FQTKVXUQPIGMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O14/c1-20-2-4-21(5-3-20)18-47-24-6-7-25(22(10-24)11-26(35)36)48-19-23(34(16-30(43)44)17-31(45)46)12-32(13-27(37)38)8-9-33(14-28(39)40)15-29(41)42/h2-7,10,23H,8-9,11-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid has a molecular weight of 677.66 g/mol, XLogP of 0.28, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 59098713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).