(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid

C10H9FN2O5 — CID 115496524

IUPAC(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(F)n1)C(=O)O
InChIInChI=1S/C10H9FN2O5/c11-7-3-1-2-5(12-7)9(16)13-6(10(17)18)4-8(14)15/h1-3,6H,4H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyPDQAUQWCPNBIKR-LURJTMIESA-N
MW256.19 g/mol
LogP-0.12
Rot. Bonds5

About (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid

(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid (PubChem CID 115496524) has the molecular formula C10H9FN2O5 and a molecular weight of 256.19 g/mol. Its IUPAC name is (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid
PubChem CID115496524
Molecular FormulaC10H9FN2O5
Molecular Weight256.19 g/mol
Exact Mass256.05
IUPAC Name(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(F)n1)C(=O)O
InChIInChI=1S/C10H9FN2O5/c11-7-3-1-2-5(12-7)9(16)13-6(10(17)18)4-8(14)15/h1-3,6H,4H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyPDQAUQWCPNBIKR-LURJTMIESA-N
XLogP-0.12
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-fluoropyridine-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 115496379
(2R)-2-[(6-phenylpyridine-2-carbonyl)amino]butanedioic acid
CID 155969180
2-[(6-fluoropyridine-2-carbonyl)amino]acetic acid
CID 115496286
N-(4-amino-4-oxobutan-2-yl)-6-fluoropyridine-2-carboxamide
CID 115869084
4-amino-2-[(6-chloropyridine-2-carbonyl)amino]-4-oxobutanoic acid
CID 62238713
5-[(6-fluoropyridine-2-carbonyl)amino]-2-methylpentanoic acid
CID 104682180
methyl 2-[(6-fluoropyridine-2-carbonyl)amino]propanoate
CID 112703953
6-fluoro-N-pent-4-yn-2-ylpyridine-2-carboxamide
CID 115869130
(2S)-2-[[6-(4-fluorophenyl)pyridine-2-carbonyl]amino]butanoic acid
CID 170211571
2-[(6-methylpyridine-2-carbonyl)amino]-3-sulfanylpropanoic acid
CID 16794367
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
7-[(6-fluoropyridine-2-carbonyl)amino]heptanoic acid
CID 113323237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid (CID 115496524) is (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1cccc(F)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid?
The InChIKey is PDQAUQWCPNBIKR-LURJTMIESA-N. The full InChI is InChI=1S/C10H9FN2O5/c11-7-3-1-2-5(12-7)9(16)13-6(10(17)18)4-8(14)15/h1-3,6H,4H2,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid?
(2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid has a molecular weight of 256.19 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 115496524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).