(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid

C11H12Cl2N2O3 — CID 103622853

IUPAC(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1nc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3/c1-5(2)8(11(17)18)15-10(16)9-6(12)3-4-7(13)14-9/h3-5,8H,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyWVOKFFHOKPMRFH-QMMMGPOBSA-N
MW291.13 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 103622853) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID103622853
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1nc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3/c1-5(2)8(11(17)18)15-10(16)9-6(12)3-4-7(13)14-9/h3-5,8H,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyWVOKFFHOKPMRFH-QMMMGPOBSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.23
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

3,6-dichloro-N-(1-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 79249197
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
3,6-dichloro-N-hexan-2-ylpyridine-2-carboxamide
CID 62200974
4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 114037038
2-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 43091866
3,6-dichloro-N-[4-(dimethylamino)butan-2-yl]pyridine-2-carboxamide
CID 54968177
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658
3,6-dichloropyridine-2-carboxylic acid;propan-2-amine
CID 174671655
3,6-dichloropyridine-2-carbohydrazide
CID 45278328
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
(2R)-2-[(2,5-dichloropyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 114036881
(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 87120171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid (CID 103622853) is (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1nc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is WVOKFFHOKPMRFH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-5(2)8(11(17)18)15-10(16)9-6(12)3-4-7(13)14-9/h3-5,8H,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 103622853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).