(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid

C11H13Cl2N3O3 — CID 61136800

IUPAC(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)nnc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2N3O3/c1-5(2)3-7(11(18)19)14-10(17)6-4-8(12)15-16-9(6)13/h4-5,7H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyBXNSNUSFLLKFCM-ZETCQYMHSA-N
MW306.15 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 61136800) has the molecular formula C11H13Cl2N3O3 and a molecular weight of 306.15 g/mol. Its IUPAC name is (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID61136800
Molecular FormulaC11H13Cl2N3O3
Molecular Weight306.15 g/mol
Exact Mass305.03
IUPAC Name(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)nnc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2N3O3/c1-5(2)3-7(11(18)19)14-10(17)6-4-8(12)15-16-9(6)13/h4-5,7H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyBXNSNUSFLLKFCM-ZETCQYMHSA-N
XLogP2.01
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114036625
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832858
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
(2R)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975722
(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 119361432
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid
CID 115297303
(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid (CID 61136800) is (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cc(Cl)nnc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is BXNSNUSFLLKFCM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13Cl2N3O3/c1-5(2)3-7(11(18)19)14-10(17)6-4-8(12)15-16-9(6)13/h4-5,7H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 306.15 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,6-dichloropyridazine-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 61136800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).