(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid

C14H17FN4O6 — CID 158975913

IUPAC(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCNC(=O)c1ccc([18F])nc1)C(=O)O
InChIInChI=1S/C14H17FN4O6/c15-10-3-1-8(7-18-10)12(22)16-5-6-17-14(25)19-9(13(23)24)2-4-11(20)21/h1,3,7,9H,2,4-6H2,(H,16,22)(H,20,21)(H,23,24)(H2,17,19,25)/t9-/m0/s1/i15-1
InChIKeyPSIGPYFQGXOUNO-HLVCDFNBSA-N
MW355.31 g/mol
LogP-0.43
Rot. Bonds9

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

(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid (PubChem CID 158975913) has the molecular formula C14H17FN4O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
PubChem CID158975913
Molecular FormulaC14H17FN4O6
Molecular Weight355.31 g/mol
Exact Mass355.12
IUPAC Name(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCNC(=O)c1ccc([18F])nc1)C(=O)O
InChIInChI=1S/C14H17FN4O6/c15-10-3-1-8(7-18-10)12(22)16-5-6-17-14(25)19-9(13(23)24)2-4-11(20)21/h1,3,7,9H,2,4-6H2,(H,16,22)(H,20,21)(H,23,24)(H2,17,19,25)/t9-/m0/s1/i15-1
InChIKeyPSIGPYFQGXOUNO-HLVCDFNBSA-N
XLogP-0.43
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
CID 90695532
CID 90695532
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
CID 155338465
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 177043189
2-[(6-(18F)fluoropyridine-3-carbonyl)amino]acetic acid
CID 175904627
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[2-[(6-(18F)fluoropyridazine-3-carbonyl)amino]ethylcarbamoylamino]butanedioic acid
CID 130432485
2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid
CID 121296871
(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid (CID 158975913) is (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCNC(=O)c1ccc([18F])nc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid?
The InChIKey is PSIGPYFQGXOUNO-HLVCDFNBSA-N. The full InChI is InChI=1S/C14H17FN4O6/c15-10-3-1-8(7-18-10)12(22)16-5-6-17-14(25)19-9(13(23)24)2-4-11(20)21/h1,3,7,9H,2,4-6H2,(H,16,22)(H,20,21)(H,23,24)(H2,17,19,25)/t9-/m0/s1/i15-1.
What are the key properties of (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid?
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid has a molecular weight of 355.31 g/mol, XLogP of -0.43, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 158975913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).