(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

C19H28F3N3O12 — CID 137440119

IUPAC(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
SMILESCOCCOCCOCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N([C@@H](CC(=O)O)C(=O)O)C(F)(F)C(=O)OF
InChIInChI=1S/C19H28F3N3O12/c1-10(23-13(26)9-36-7-6-35-5-4-34-3)15(29)24-11(2)16(30)25(19(20,21)18(33)37-22)12(17(31)32)8-14(27)28/h10-12H,4-9H2,1-3H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)/t10-,11-,12-/m0/s1
InChIKeyXPMACLJZJAUAAP-SRVKXCTJSA-N
MW547.44 g/mol
LogP-1.55
Rot. Bonds18

About (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

(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 (PubChem CID 137440119) has the molecular formula C19H28F3N3O12 and a molecular weight of 547.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137440119
Molecular FormulaC19H28F3N3O12
Molecular Weight547.44 g/mol
Exact Mass547.16
IUPAC Name(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
SMILESCOCCOCCOCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N([C@@H](CC(=O)O)C(=O)O)C(F)(F)C(=O)OF
InChIInChI=1S/C19H28F3N3O12/c1-10(23-13(26)9-36-7-6-35-5-4-34-3)15(29)24-11(2)16(30)25(19(20,21)18(33)37-22)12(17(31)32)8-14(27)28/h10-12H,4-9H2,1-3H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)/t10-,11-,12-/m0/s1
InChIKeyXPMACLJZJAUAAP-SRVKXCTJSA-N
XLogP-1.55
TPSA207.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOCCOCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N([C@@H](CC(=O)O)C(=O)O)C(F)(F)C(=O)OF.
What is the InChIKey of (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?
The InChIKey is XPMACLJZJAUAAP-SRVKXCTJSA-N. The full InChI is InChI=1S/C19H28F3N3O12/c1-10(23-13(26)9-36-7-6-35-5-4-34-3)15(29)24-11(2)16(30)25(19(20,21)18(33)37-22)12(17(31)32)8-14(27)28/h10-12H,4-9H2,1-3H3,(H,23,26)(H,24,29)(H,27,28)(H,31,32)/t10-,11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.44 g/mol, XLogP of -1.55, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137440119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).