2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C36H63N3O14 — CID 24882822

IUPAC2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCOC(=O)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C36H63N3O14/c1-2-3-4-5-6-7-8-9-12-15-20-52-35(50)17-14-11-10-13-16-21-53-36(51)22-29(39(27-33(46)47)28-34(48)49)23-37(24-30(40)41)18-19-38(25-31(42)43)26-32(44)45/h29H,2-28H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyJQPJWGYYYINELI-UHFFFAOYSA-N
MW761.91 g/mol
LogP3.42
Rot. Bonds37

About 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 24882822) has the molecular formula C36H63N3O14 and a molecular weight of 761.91 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID24882822
Molecular FormulaC36H63N3O14
Molecular Weight761.91 g/mol
Exact Mass761.43
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCOC(=O)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C36H63N3O14/c1-2-3-4-5-6-7-8-9-12-15-20-52-35(50)17-14-11-10-13-16-21-53-36(51)22-29(39(27-33(46)47)28-34(48)49)23-37(24-30(40)41)18-19-38(25-31(42)43)26-32(44)45/h29H,2-28H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyJQPJWGYYYINELI-UHFFFAOYSA-N
XLogP3.42
TPSA248.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.91
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
CID 24882778
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
6-octacosoxy-6-oxohexanoic acid
CID 154142951
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 24882822) is 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCCCCCCCCCCCOC(=O)CCCCCCCOC(=O)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is JQPJWGYYYINELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O14/c1-2-3-4-5-6-7-8-9-12-15-20-52-35(50)17-14-11-10-13-16-21-53-36(51)22-29(39(27-33(46)47)28-34(48)49)23-37(24-30(40)41)18-19-38(25-31(42)43)26-32(44)45/h29H,2-28H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 761.91 g/mol, XLogP of 3.42, 37 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 24882822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).