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

C24H38N4O14 — CID 10627484

IUPAC2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESCCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C24H38N4O14/c1-3-4-24(40)42-10-8-26(12-19(31)28(15-22(36)37)16-23(38)39)6-5-25(7-9-41-17(2)29)11-18(30)27(13-20(32)33)14-21(34)35/h3-16H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyISCFVXQBLYXZNA-UHFFFAOYSA-N
MW606.58 g/mol
LogP-2.51
Rot. Bonds23

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

2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 10627484) has the molecular formula C24H38N4O14 and a molecular weight of 606.58 g/mol. Its IUPAC name is 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
PubChem CID10627484
Molecular FormulaC24H38N4O14
Molecular Weight606.58 g/mol
Exact Mass606.24
IUPAC Name2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
SMILESCCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C24H38N4O14/c1-3-4-24(40)42-10-8-26(12-19(31)28(15-22(36)37)16-23(38)39)6-5-25(7-9-41-17(2)29)11-18(30)27(13-20(32)33)14-21(34)35/h3-16H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyISCFVXQBLYXZNA-UHFFFAOYSA-N
XLogP-2.51
TPSA248.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (CID 10627484) is 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is CCCC(=O)OCCN(CCN(CCOC(C)=O)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-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is ISCFVXQBLYXZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O14/c1-3-4-24(40)42-10-8-26(12-19(31)28(15-22(36)37)16-23(38)39)6-5-25(7-9-41-17(2)29)11-18(30)27(13-20(32)33)14-21(34)35/h3-16H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 606.58 g/mol, XLogP of -2.51, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-acetyloxyethyl-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 10627484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).