2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid

C25H48N4O7 — CID 88945107

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCNC(=O)CN(C)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C25H48N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-26-22(30)18-27(2)14-15-28(19-23(31)32)16-17-29(20-24(33)34)21-25(35)36/h3-21H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyBVZXNLFPLQWEHM-UHFFFAOYSA-N
MW516.68 g/mol
LogP1.81
Rot. Bonds25

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid (PubChem CID 88945107) has the molecular formula C25H48N4O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
PubChem CID88945107
Molecular FormulaC25H48N4O7
Molecular Weight516.68 g/mol
Exact Mass516.35
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCNC(=O)CN(C)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C25H48N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-26-22(30)18-27(2)14-15-28(19-23(31)32)16-17-29(20-24(33)34)21-25(35)36/h3-21H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyBVZXNLFPLQWEHM-UHFFFAOYSA-N
XLogP1.81
TPSA150.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
CID 171721073
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
N-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl]-3-[2-[[3-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanamide
CID 170086567
2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
CID 154414053
2-(dimethylamino)-N-octadecylacetamide;ethane
CID 90860669
2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
CID 138548504
2-[2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethylamino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]-N-decylacetamide
CID 118180371
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 23524479
2-[di(pentadecyl)amino]acetic acid
CID 101313622

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid (CID 88945107) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid is CCCCCCCCCCCCNC(=O)CN(C)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid?
The InChIKey is BVZXNLFPLQWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-26-22(30)18-27(2)14-15-28(19-23(31)32)16-17-29(20-24(33)34)21-25(35)36/h3-21H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid has a molecular weight of 516.68 g/mol, XLogP of 1.81, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 88945107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).