2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid

C34H59N3O14 — CID 24882778

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)CCCOC(=O)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C34H59N3O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-50-33(48)15-14-19-51-34(49)20-27(37(25-31(44)45)26-32(46)47)21-35(22-28(38)39)16-17-36(23-29(40)41)24-30(42)43/h27H,2-26H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyCDGGQCYBCSSZQV-UHFFFAOYSA-N
MW733.85 g/mol
LogP2.64
Rot. Bonds35

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid (PubChem CID 24882778) has the molecular formula C34H59N3O14 and a molecular weight of 733.85 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
PubChem CID24882778
Molecular FormulaC34H59N3O14
Molecular Weight733.85 g/mol
Exact Mass733.40
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)CCCOC(=O)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C34H59N3O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-50-33(48)15-14-19-51-34(49)20-27(37(25-31(44)45)26-32(46)47)21-35(22-28(38)39)16-17-36(23-29(40)41)24-30(42)43/h27H,2-26H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyCDGGQCYBCSSZQV-UHFFFAOYSA-N
XLogP2.64
TPSA248.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.85
LogP ≤ 52.64
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]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 24882822
2-[bis(4-oxo-4-pentoxybutyl)amino]acetic acid
CID 129286239
2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 25184229
2-[carboxymethyl-[2-[2-[carboxymethyl-(2-hexoxy-2-oxoethyl)amino]ethylamino]ethyl]amino]acetic acid
CID 91576215
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
CID 25184114
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
5-decoxy-5-oxopentanoic acid
CID 53431398
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid (CID 24882778) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid is CCCCCCCCCCCCCCOC(=O)CCCOC(=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]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid?
The InChIKey is CDGGQCYBCSSZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-50-33(48)15-14-19-51-34(49)20-27(37(25-31(44)45)26-32(46)47)21-35(22-28(38)39)16-17-36(23-29(40)41)24-30(42)43/h27H,2-26H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid has a molecular weight of 733.85 g/mol, XLogP of 2.64, 35 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]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid is sourced from PubChem (CID 24882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).