(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid

C11H12ClFN2O3 — CID 114037285

IUPAC(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc(F)cnc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFN2O3/c1-2-3-8(11(17)18)15-10(16)7-4-6(13)5-14-9(7)12/h4-5,8H,2-3H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyVDFSPVKHWYAGPS-QMMMGPOBSA-N
MW274.68 g/mol
LogP1.86
Rot. Bonds5

About (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid

(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 114037285) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid
PubChem CID114037285
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc(F)cnc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFN2O3/c1-2-3-8(11(17)18)15-10(16)7-4-6(13)5-14-9(7)12/h4-5,8H,2-3H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyVDFSPVKHWYAGPS-QMMMGPOBSA-N
XLogP1.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid
CID 114036486
(2R)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114036625
2-chloro-5-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 103891263
2-chloro-5-fluoro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103892342
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
2-[(2-chlorofuran-3-carbonyl)amino]pentanoic acid
CID 106683349
(2R)-2-[(4-methylpyrimidine-5-carbonyl)amino]pentanoic acid
CID 125041047
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid (CID 114037285) is (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1cc(F)cnc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid?
The InChIKey is VDFSPVKHWYAGPS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-2-3-8(11(17)18)15-10(16)7-4-6(13)5-14-9(7)12/h4-5,8H,2-3H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid?
(2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 274.68 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 114037285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).