(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid

C11H14FN3O3 — CID 114254210

IUPAC(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cncc(F)c1)C(=O)O
InChIInChI=1S/C11H14FN3O3/c1-2-3-9(10(16)17)15-11(18)14-8-4-7(12)5-13-6-8/h4-6,9H,2-3H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyDJVXOFVPMISLSK-VIFPVBQESA-N
MW255.25 g/mol
LogP1.60
Rot. Bonds5

About (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid

(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid (PubChem CID 114254210) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid
PubChem CID114254210
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cncc(F)c1)C(=O)O
InChIInChI=1S/C11H14FN3O3/c1-2-3-9(10(16)17)15-11(18)14-8-4-7(12)5-13-6-8/h4-6,9H,2-3H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyDJVXOFVPMISLSK-VIFPVBQESA-N
XLogP1.60
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid (CID 114254210) is (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cncc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid?
The InChIKey is DJVXOFVPMISLSK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-2-3-9(10(16)17)15-11(18)14-8-4-7(12)5-13-6-8/h4-6,9H,2-3H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid?
(2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid has a molecular weight of 255.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-3-pyridinyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 114254210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).