2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate

C16H26N3O8-3 — CID 23524478

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate
SMILESCCCCOCCNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C16H29N3O8/c1-2-3-7-27-8-4-17-13(20)9-18(10-14(21)22)5-6-19(11-15(23)24)12-16(25)26/h2-12H2,1H3,(H,17,20)(H,21,22)(H,23,24)(H,25,26)/p-3
InChIKeyKLZORXRCOPTKJH-UHFFFAOYSA-K
MW388.40 g/mol
LogP-5.23
Rot. Bonds17

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate (PubChem CID 23524478) has the molecular formula C16H26N3O8-3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate
PubChem CID23524478
Molecular FormulaC16H26N3O8-3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate
SMILESCCCCOCCNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C16H29N3O8/c1-2-3-7-27-8-4-17-13(20)9-18(10-14(21)22)5-6-19(11-15(23)24)12-16(25)26/h2-12H2,1H3,(H,17,20)(H,21,22)(H,23,24)(H,25,26)/p-3
InChIKeyKLZORXRCOPTKJH-UHFFFAOYSA-K
XLogP-5.23
TPSA165.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-5.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate (CID 23524478) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate is CCCCOCCNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate?
The InChIKey is KLZORXRCOPTKJH-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H29N3O8/c1-2-3-7-27-8-4-17-13(20)9-18(10-14(21)22)5-6-19(11-15(23)24)12-16(25)26/h2-12H2,1H3,(H,17,20)(H,21,22)(H,23,24)(H,25,26)/p-3.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate?
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate has a molecular weight of 388.40 g/mol, XLogP of -5.23, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 23524478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).