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

C18H23FN4O8 — CID 167021468

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cn1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23FN4O8/c19-10-4-5-11(21-9-10)15(26)20-8-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)6-7-14(24)25/h4-5,9,12-13H,1-3,6-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
InChIKeyXBSFNHZOFDYYCN-STQMWFEESA-N
MW442.40 g/mol
LogP0.19
Rot. Bonds13

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

(2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 167021468) has the molecular formula C18H23FN4O8 and a molecular weight of 442.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID167021468
Molecular FormulaC18H23FN4O8
Molecular Weight442.40 g/mol
Exact Mass442.15
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cn1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23FN4O8/c19-10-4-5-11(21-9-10)15(26)20-8-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)6-7-14(24)25/h4-5,9,12-13H,1-3,6-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
InChIKeyXBSFNHZOFDYYCN-STQMWFEESA-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': '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-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 167021468) is (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is XBSFNHZOFDYYCN-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FN4O8/c19-10-4-5-11(21-9-10)15(26)20-8-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)6-7-14(24)25/h4-5,9,12-13H,1-3,6-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-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-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167021468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).