(4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid

C14H20FN5O6 — CID 126590552

IUPAC(4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid
SMILESO=C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCc1cn(CCF)nn1)C(=O)O
InChIInChI=1S/C14H20FN5O6/c15-5-6-20-7-9(18-19-20)1-3-11(13(24)25)17-14(26)16-10(8-21)2-4-12(22)23/h7-8,10-11H,1-6H2,(H,22,23)(H,24,25)(H2,16,17,26)/t10-,11-/m0/s1
InChIKeyCEMNPNMAQZQOKF-QWRGUYRKSA-N
MW373.34 g/mol
LogP-0.64
Rot. Bonds12

About (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid

(4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 126590552) has the molecular formula C14H20FN5O6 and a molecular weight of 373.34 g/mol. Its IUPAC name is (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid
PubChem CID126590552
Molecular FormulaC14H20FN5O6
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Name(4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid
SMILESO=C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCc1cn(CCF)nn1)C(=O)O
InChIInChI=1S/C14H20FN5O6/c15-5-6-20-7-9(18-19-20)1-3-11(13(24)25)17-14(26)16-10(8-21)2-4-12(22)23/h7-8,10-11H,1-6H2,(H,22,23)(H,24,25)(H2,16,17,26)/t10-,11-/m0/s1
InChIKeyCEMNPNMAQZQOKF-QWRGUYRKSA-N
XLogP-0.64
TPSA163.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid (CID 126590552) is (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid is O=C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCc1cn(CCF)nn1)C(=O)O.
What is the InChIKey of (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid?
The InChIKey is CEMNPNMAQZQOKF-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20FN5O6/c15-5-6-20-7-9(18-19-20)1-3-11(13(24)25)17-14(26)16-10(8-21)2-4-12(22)23/h7-8,10-11H,1-6H2,(H,22,23)(H,24,25)(H2,16,17,26)/t10-,11-/m0/s1.
What are the key properties of (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid?
(4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 373.34 g/mol, XLogP of -0.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-1-carboxy-3-[1-(2-fluoroethyl)triazol-4-yl]propyl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 126590552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).