2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid

C24H34N4O12 — CID 163523536

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1)CC(=O)O
InChIInChI=1S/C24H34N4O12/c29-19(30)11-25(5-7-27(13-21(33)34)14-22(35)36)9-17-1-2-18(4-3-17)10-26(12-20(31)32)6-8-28(15-23(37)38)16-24(39)40/h1-4H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPOPUYAFUPWFCMC-UHFFFAOYSA-N
MW570.55 g/mol
LogP-1.60
Rot. Bonds22

About 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid (PubChem CID 163523536) has the molecular formula C24H34N4O12 and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
PubChem CID163523536
Molecular FormulaC24H34N4O12
Molecular Weight570.55 g/mol
Exact Mass570.22
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1)CC(=O)O
InChIInChI=1S/C24H34N4O12/c29-19(30)11-25(5-7-27(13-21(33)34)14-22(35)36)9-17-1-2-18(4-3-17)10-26(12-20(31)32)6-8-28(15-23(37)38)16-24(39)40/h1-4H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPOPUYAFUPWFCMC-UHFFFAOYSA-N
XLogP-1.60
TPSA236.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163523537
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid
CID 101188136
2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
CID 131881711
CID 131881711
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid (CID 163523536) is 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)Cc1ccc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid?
The InChIKey is POPUYAFUPWFCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O12/c29-19(30)11-25(5-7-27(13-21(33)34)14-22(35)36)9-17-1-2-18(4-3-17)10-26(12-20(31)32)6-8-28(15-23(37)38)16-24(39)40/h1-4H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid has a molecular weight of 570.55 g/mol, XLogP of -1.60, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 163523536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).