(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid

C12H14FN5O6 — CID 130432485

IUPAC(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)NCCNC(=O)c1ccc([18F])nn1)C(=O)O
InChIInChI=1S/C12H14FN5O6/c13-8-2-1-6(17-18-8)10(21)14-3-4-15-12(24)16-7(11(22)23)5-9(19)20/h1-2,7H,3-5H2,(H,14,21)(H,19,20)(H,22,23)(H2,15,16,24)/t7-/m0/s1/i13-1
InChIKeyFRWYRMQZMSEGJP-RJAXKLMTSA-N
MW342.27 g/mol
LogP-1.43
Rot. Bonds8

About (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid

(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid (PubChem CID 130432485) has the molecular formula C12H14FN5O6 and a molecular weight of 342.27 g/mol. Its IUPAC name is (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid
PubChem CID130432485
Molecular FormulaC12H14FN5O6
Molecular Weight342.27 g/mol
Exact Mass342.10
IUPAC Name(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)NCCNC(=O)c1ccc([18F])nn1)C(=O)O
InChIInChI=1S/C12H14FN5O6/c13-8-2-1-6(17-18-8)10(21)14-3-4-15-12(24)16-7(11(22)23)5-9(19)20/h1-2,7H,3-5H2,(H,14,21)(H,19,20)(H,22,23)(H2,15,16,24)/t7-/m0/s1/i13-1
InChIKeyFRWYRMQZMSEGJP-RJAXKLMTSA-N
XLogP-1.43
TPSA170.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]butanedioic acid
CID 83114385
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
(2S)-2-[5-(pyridazine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432437
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid
CID 115496524
N-[5-(dimethylamino)pentyl]-6-(18F)fluoropyridazine-3-carboxamide
CID 154026060
2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046
(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 103009311
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid
CID 104865053
(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
CID 106897236
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid (CID 130432485) is (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid is O=C(O)C[C@H](NC(=O)NCCNC(=O)c1ccc([18F])nn1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid?
The InChIKey is FRWYRMQZMSEGJP-RJAXKLMTSA-N. The full InChI is InChI=1S/C12H14FN5O6/c13-8-2-1-6(17-18-8)10(21)14-3-4-15-12(24)16-7(11(22)23)5-9(19)20/h1-2,7H,3-5H2,(H,14,21)(H,19,20)(H,22,23)(H2,15,16,24)/t7-/m0/s1/i13-1.
What are the key properties of (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid?
(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid has a molecular weight of 342.27 g/mol, XLogP of -1.43, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 130432485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).