(2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid

C15H21N3O4S — CID 56723928

IUPAC(2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CSCC2)C(=O)O
InChIInChI=1S/C15H21N3O4S/c1-9(2)5-12(15(21)22)16-13(19)7-18-14(20)6-10-8-23-4-3-11(10)17-18/h6,9,12H,3-5,7-8H2,1-2H3,(H,16,19)(H,21,22)/t12-/m0/s1
InChIKeyVXTBAIJFOQLMRL-LBPRGKRZSA-N
MW339.42 g/mol
LogP0.65
Rot. Bonds6

About (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid (PubChem CID 56723928) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid
PubChem CID56723928
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CSCC2)C(=O)O
InChIInChI=1S/C15H21N3O4S/c1-9(2)5-12(15(21)22)16-13(19)7-18-14(20)6-10-8-23-4-3-11(10)17-18/h6,9,12H,3-5,7-8H2,1-2H3,(H,16,19)(H,21,22)/t12-/m0/s1
InChIKeyVXTBAIJFOQLMRL-LBPRGKRZSA-N
XLogP0.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915278
(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
CID 95394952
N-[(2R)-6-methylheptan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52902394
(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 95395726
(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119361545
2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)-N-(1-phenylethyl)acetamide
CID 75465727
4-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentanoic acid
CID 24697179
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
N-ethyl-2-(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)acetamide
CID 63254073
2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 82042989
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoic acid
CID 43170163
2-[2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915185

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid (CID 56723928) is (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CSCC2)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid?
The InChIKey is VXTBAIJFOQLMRL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-9(2)5-12(15(21)22)16-13(19)7-18-14(20)6-10-8-23-4-3-11(10)17-18/h6,9,12H,3-5,7-8H2,1-2H3,(H,16,19)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid has a molecular weight of 339.42 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 56723928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).