(2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

C17H26FN5O7 — CID 122631292

IUPAC(2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC(CCCCn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C17H26FN5O7/c18-8-3-4-11-10-23(22-21-11)9-2-1-5-12(15(26)27)19-17(30)20-13(16(28)29)6-7-14(24)25/h10,12-13H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H2,19,20,30)/t12?,13-/m0/s1
InChIKeyJFQRYGBLHYPOGN-ABLWVSNPSA-N
MW431.42 g/mol
LogP0.42
Rot. Bonds15

About (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 122631292) has the molecular formula C17H26FN5O7 and a molecular weight of 431.42 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
PubChem CID122631292
Molecular FormulaC17H26FN5O7
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC(CCCCn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C17H26FN5O7/c18-8-3-4-11-10-23(22-21-11)9-2-1-5-12(15(26)27)19-17(30)20-13(16(28)29)6-7-14(24)25/h10,12-13H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H2,19,20,30)/t12?,13-/m0/s1
InChIKeyJFQRYGBLHYPOGN-ABLWVSNPSA-N
XLogP0.42
TPSA183.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (CID 122631292) is (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC(CCCCn1cc(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is JFQRYGBLHYPOGN-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H26FN5O7/c18-8-3-4-11-10-23(22-21-11)9-2-1-5-12(15(26)27)19-17(30)20-13(16(28)29)6-7-14(24)25/h10,12-13H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H2,19,20,30)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 431.42 g/mol, XLogP of 0.42, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122631292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).