2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid

C16H23F3N2O11 — CID 142578875

IUPAC2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCOCCOCCNC(CC(=O)OC(=O)C(F)(F)F)C(=O)O)C(=O)O
InChIInChI=1S/C16H23F3N2O11/c17-16(18,19)15(29)32-12(24)8-10(14(27)28)21-2-4-31-6-5-30-3-1-20-9(13(25)26)7-11(22)23/h9-10,20-21H,1-8H2,(H,22,23)(H,25,26)(H,27,28)
InChIKeyYROWENSSIBQSQZ-UHFFFAOYSA-N
MW476.36 g/mol
LogP-1.40
Rot. Bonds17

About 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid

2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid (PubChem CID 142578875) has the molecular formula C16H23F3N2O11 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid
PubChem CID142578875
Molecular FormulaC16H23F3N2O11
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Name2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCOCCOCCNC(CC(=O)OC(=O)C(F)(F)F)C(=O)O)C(=O)O
InChIInChI=1S/C16H23F3N2O11/c17-16(18,19)15(29)32-12(24)8-10(14(27)28)21-2-4-31-6-5-30-3-1-20-9(13(25)26)7-11(22)23/h9-10,20-21H,1-8H2,(H,22,23)(H,25,26)(H,27,28)
InChIKeyYROWENSSIBQSQZ-UHFFFAOYSA-N
XLogP-1.40
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
(2S)-2-[(1,1-difluoro-2-fluorooxy-2-oxoethyl)-[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 137440119
3-(Butylamino)-4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 174535167
2-[2-[2-[2-(1,2-Dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 175787419
2-[2-[2-(1,2-Dicarboxyethylamino)oxyethoxy]ethylamino]butanedioic acid
CID 20776654
(2S)-2-[2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethylamino]butanedioic acid
CID 21969849
2-[2-[2-[2-(1,4-Dihydroperoxybutan-2-ylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
CID 54169140
3-(Carboxymethylamino)-4-(2,3-dimethoxypropoxy)-4-oxobutanoic acid
CID 59863122
Azane;2-[(5,8-dioxo-1,4-dioxocan-6-yl)amino]butanedioic acid
CID 69512798
2-[(5,8-Dioxo-1,4-dioxocan-6-yl)amino]butanedioic acid
CID 69512799
2-[2-[2-[2-(Carboxymethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
CID 85714799
2-[2-[2-[2-(1,2-Dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid
CID 85762915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid?
The IUPAC name of 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid (CID 142578875) is 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid is O=C(O)CC(NCCOCCOCCNC(CC(=O)OC(=O)C(F)(F)F)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid?
The InChIKey is YROWENSSIBQSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O11/c17-16(18,19)15(29)32-12(24)8-10(14(27)28)21-2-4-31-6-5-30-3-1-20-9(13(25)26)7-11(22)23/h9-10,20-21H,1-8H2,(H,22,23)(H,25,26)(H,27,28).
What are the key properties of 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid?
2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid has a molecular weight of 476.36 g/mol, XLogP of -1.40, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid is sourced from PubChem (CID 142578875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).