2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid

C26H42N4O14 — CID 10485447

IUPAC2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESCCCC(=O)OCCN(CCN(CCOC(=O)CCC)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C26H42N4O14/c1-3-5-25(41)43-11-9-27(13-19(31)29(15-21(33)34)16-22(35)36)7-8-28(10-12-44-26(42)6-4-2)14-20(32)30(17-23(37)38)18-24(39)40/h3-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyXOSPIVRFJZYFPT-UHFFFAOYSA-N
MW634.64 g/mol
LogP-1.73
Rot. Bonds25

About 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 10485447) has the molecular formula C26H42N4O14 and a molecular weight of 634.64 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID10485447
Molecular FormulaC26H42N4O14
Molecular Weight634.64 g/mol
Exact Mass634.27
IUPAC Name2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESCCCC(=O)OCCN(CCN(CCOC(=O)CCC)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C26H42N4O14/c1-3-5-25(41)43-11-9-27(13-19(31)29(15-21(33)34)16-22(35)36)7-8-28(10-12-44-26(42)6-4-2)14-20(32)30(17-23(37)38)18-24(39)40/h3-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyXOSPIVRFJZYFPT-UHFFFAOYSA-N
XLogP-1.73
TPSA248.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
CID 10605942
2-(diethylamino)ethyl butanoate;2,3-dihydroxybutanedioic acid
CID 175053259
3-butanoyloxypropanoic acid;ethane
CID 159299960
2-[2-butanoyloxyethyl-[2-(3-methylbutanoyloxy)ethyl]amino]ethyl 3-methylbutanoate
CID 146564672
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 10278870
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
2-butanoyloxyethyl butanoate;methane
CID 161018761
2-[bis[2-(dipropylamino)-2-oxoethyl]amino]acetic acid
CID 138501380
2-(diethylamino)ethyl pentanoate
CID 14795466
2-[carboxymethyl-[2-[carboxymethyl-[2-(2-ethoxyethoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 174960302
2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 59126070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid (CID 10485447) is 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid is CCCC(=O)OCCN(CCN(CCOC(=O)CCC)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is XOSPIVRFJZYFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O14/c1-3-5-25(41)43-11-9-27(13-19(31)29(15-21(33)34)16-22(35)36)7-8-28(10-12-44-26(42)6-4-2)14-20(32)30(17-23(37)38)18-24(39)40/h3-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 634.64 g/mol, XLogP of -1.73, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 10485447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).