2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid

C18H25F7N2O7 — CID 58939457

IUPAC2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H25F7N2O7/c19-16(20,17(21,22)18(23,24)25)7-3-1-6-12(28)26-8-4-2-5-11(15(33)34)27(9-13(29)30)10-14(31)32/h11H,1-10H2,(H,26,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyXBFDLKRMXGWKKY-UHFFFAOYSA-N
MW514.39 g/mol
LogP2.59
Rot. Bonds17

About 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid

2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid (PubChem CID 58939457) has the molecular formula C18H25F7N2O7 and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
PubChem CID58939457
Molecular FormulaC18H25F7N2O7
Molecular Weight514.39 g/mol
Exact Mass514.15
IUPAC Name2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H25F7N2O7/c19-16(20,17(21,22)18(23,24)25)7-3-1-6-12(28)26-8-4-2-5-11(15(33)34)27(9-13(29)30)10-14(31)32/h11H,1-10H2,(H,26,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyXBFDLKRMXGWKKY-UHFFFAOYSA-N
XLogP2.59
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid
CID 89279703
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
CID 59906114
2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))
CID 162137094
2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid
CID 77409520
2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride
CID 155385212
2-[bis(carboxymethyl)amino]-6-[3-[(2-methylprop-2-enoylamino)methyl]decanoylamino]hexanoic acid
CID 89247399
2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid
CID 100914671
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid (CID 58939457) is 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid is O=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid?
The InChIKey is XBFDLKRMXGWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F7N2O7/c19-16(20,17(21,22)18(23,24)25)7-3-1-6-12(28)26-8-4-2-5-11(15(33)34)27(9-13(29)30)10-14(31)32/h11H,1-10H2,(H,26,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid?
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid has a molecular weight of 514.39 g/mol, XLogP of 2.59, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid is sourced from PubChem (CID 58939457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).