2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C23H32BrN3O11 — CID 67746014

IUPAC2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1Br
InChIInChI=1S/C23H32BrN3O11/c1-2-38-18-4-3-15(8-17(18)24)7-16(27(13-22(34)35)14-23(36)37)9-25(10-19(28)29)5-6-26(11-20(30)31)12-21(32)33/h3-4,8,16H,2,5-7,9-14H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeySTRGPKGUOKORTN-UHFFFAOYSA-N
MW606.42 g/mol
LogP0.09
Rot. Bonds20

About 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 67746014) has the molecular formula C23H32BrN3O11 and a molecular weight of 606.42 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID67746014
Molecular FormulaC23H32BrN3O11
Molecular Weight606.42 g/mol
Exact Mass605.12
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1Br
InChIInChI=1S/C23H32BrN3O11/c1-2-38-18-4-3-15(8-17(18)24)7-16(27(13-22(34)35)14-23(36)37)9-25(10-19(28)29)5-6-26(11-20(30)31)12-21(32)33/h3-4,8,16H,2,5-7,9-14H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeySTRGPKGUOKORTN-UHFFFAOYSA-N
XLogP0.09
TPSA205.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.42
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
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-[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-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 15845458
2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
CID 20761027
disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 53240376
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 163276122
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-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 67746014) is 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1Br.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is STRGPKGUOKORTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O11/c1-2-38-18-4-3-15(8-17(18)24)7-16(27(13-22(34)35)14-23(36)37)9-25(10-19(28)29)5-6-26(11-20(30)31)12-21(32)33/h3-4,8,16H,2,5-7,9-14H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 606.42 g/mol, XLogP of 0.09, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 67746014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).