(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid

C17H21FN4O8 — CID 135121380

About (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid (PubChem CID 135121380) has the molecular formula C17H21FN4O8 and a molecular weight of 428.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 135121380
• Molecular Formula: C17H21FN4O8
• Molecular Weight: 428.37 g/mol
• Exact Mass: 428.13
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1
• InChIKey: OAJLMFWIFAWMDP-QWRGUYRKSA-N
• XLogP: 0.40
• TPSA: 195.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.37
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid (CID 135121380) is (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid?

The InChIKey is OAJLMFWIFAWMDP-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid has a molecular weight of 428.37 g/mol, XLogP of 0.40, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoro-3-pyridinyl)amino]-5-oxopentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135121380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).