(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid

C16H16ClN3O4 — CID 95770938

IUPAC(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
SMILESCCn1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C16H16ClN3O4/c1-2-20-14(21)8-7-12(19-20)16(24)18-13(9-15(22)23)10-5-3-4-6-11(10)17/h3-8,13H,2,9H2,1H3,(H,18,24)(H,22,23)/t13-/m0/s1
InChIKeyALTIVXTUWJNDND-ZDUSSCGKSA-N
MW349.77 g/mol
LogP1.86
Rot. Bonds6

About (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid

(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 95770938) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
PubChem CID95770938
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
SMILESCCn1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)ccc1=O
InChIInChI=1S/C16H16ClN3O4/c1-2-20-14(21)8-7-12(19-20)16(24)18-13(9-15(22)23)10-5-3-4-6-11(10)17/h3-8,13H,2,9H2,1H3,(H,18,24)(H,22,23)/t13-/m0/s1
InChIKeyALTIVXTUWJNDND-ZDUSSCGKSA-N
XLogP1.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

methyl 3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256857
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 94182414
(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 99781236
(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
CID 94022754
(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 95764713
3-(2-chlorophenyl)-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
CID 51078597
N-[3-(dimethylamino)-3-oxo-1-phenylpropyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 47072597
3-(2-chlorophenyl)-3-[(2-ethoxyacetyl)amino]propanoic acid
CID 71896146
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
1-ethyl-N-(3-ethyl-2-hydroxypentyl)-6-oxopyridazine-3-carboxamide
CID 111115815

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid (CID 95770938) is (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid is CCn1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)ccc1=O.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is ALTIVXTUWJNDND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-2-20-14(21)8-7-12(19-20)16(24)18-13(9-15(22)23)10-5-3-4-6-11(10)17/h3-8,13H,2,9H2,1H3,(H,18,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid?
(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 349.77 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 95770938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).