(2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid

C11H11ClN2O5 — CID 3059671

IUPAC(2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccnc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O5/c12-9-6(2-1-5-13-9)10(17)14-7(11(18)19)3-4-8(15)16/h1-2,5,7H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1
InChIKeyYVSROHGWUQOQGM-ZETCQYMHSA-N
MW286.67 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid

(2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid (PubChem CID 3059671) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid
PubChem CID3059671
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name(2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccnc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O5/c12-9-6(2-1-5-13-9)10(17)14-7(11(18)19)3-4-8(15)16/h1-2,5,7H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1
InChIKeyYVSROHGWUQOQGM-ZETCQYMHSA-N
XLogP0.78
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid (CID 3059671) is (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cccnc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid?
The InChIKey is YVSROHGWUQOQGM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c12-9-6(2-1-5-13-9)10(17)14-7(11(18)19)3-4-8(15)16/h1-2,5,7H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid?
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid has a molecular weight of 286.67 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloropyridine-3-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 3059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).