(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

C12H13ClN2O5 — CID 107820235

IUPAC(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1cccc(Cl)n1)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-20-10(16)6-5-8(12(18)19)15-11(17)7-3-2-4-9(13)14-7/h2-4,8H,5-6H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyNCNVSBLONFKMGP-QMMMGPOBSA-N
MW300.70 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820235) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820235
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1cccc(Cl)n1)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-20-10(16)6-5-8(12(18)19)15-11(17)7-3-2-4-9(13)14-7/h2-4,8H,5-6H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyNCNVSBLONFKMGP-QMMMGPOBSA-N
XLogP0.87
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-5-oxo-2-(pyridine-2-carbonylamino)pentanoic acid
CID 82786131
(2R)-2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820649
4-amino-2-[(6-chloropyridine-2-carbonyl)amino]-4-oxobutanoic acid
CID 62238713
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
6-chloro-N-propan-2-ylpyridine-2-carboxamide
CID 24903389
(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571
methyl 4-[(6-chloropyridine-2-carbonyl)amino]butanoate
CID 62233867
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162
(2R)-5-methoxy-5-oxo-2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]pentanoic acid
CID 107820744
2-[(2-chlorofuran-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106683604
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 45142211
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820235) is (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1cccc(Cl)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is NCNVSBLONFKMGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-20-10(16)6-5-8(12(18)19)15-11(17)7-3-2-4-9(13)14-7/h2-4,8H,5-6H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 300.70 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).