(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

C18H23FN4O8 — CID 71532123

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1
InChIKeyOLWVRJUNLXQDSP-RYUDHWBXSA-N
MW442.40 g/mol
LogP0.19
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 71532123) has the molecular formula C18H23FN4O8 and a molecular weight of 442.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID71532123
Molecular FormulaC18H23FN4O8
Molecular Weight442.40 g/mol
Exact Mass442.15
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1
InChIKeyOLWVRJUNLXQDSP-RYUDHWBXSA-N
XLogP0.19
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 71532123) is (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is OLWVRJUNLXQDSP-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 442.40 g/mol, XLogP of 0.19, 13 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-fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71532123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).