(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid

C15H21N3O4S — CID 95394952

IUPAC(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O
InChIInChI=1S/C15H21N3O4S/c1-23-7-6-12(15(21)22)16-13(19)9-18-14(20)8-10-4-2-3-5-11(10)17-18/h8,12H,2-7,9H2,1H3,(H,16,19)(H,21,22)/t12-/m1/s1
InChIKeyHMRXALUEMNXPGR-GFCCVEGCSA-N
MW339.42 g/mol
LogP0.44
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid (PubChem CID 95394952) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
PubChem CID95394952
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O
InChIInChI=1S/C15H21N3O4S/c1-23-7-6-12(15(21)22)16-13(19)9-18-14(20)8-10-4-2-3-5-11(10)17-18/h8,12H,2-7,9H2,1H3,(H,16,19)(H,21,22)/t12-/m1/s1
InChIKeyHMRXALUEMNXPGR-GFCCVEGCSA-N
XLogP0.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 110204696
2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)-N-propan-2-ylacetamide
CID 52903099
(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 95395726
N-[(2R)-6-methylheptan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52902394
N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 124864692
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
N-cyclopropyl-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 75465729
N-(3,3-diphenylpropyl)-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 52900698
(2R)-2-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 126447208
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61152565
(2R)-2-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 95395343
2-(3,3-dimethyl-2-oxobutyl)-5,6,7,8-tetrahydrocinnolin-3-one
CID 51075108

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid (CID 95394952) is (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid is CSCC[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid?
The InChIKey is HMRXALUEMNXPGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-23-7-6-12(15(21)22)16-13(19)9-18-14(20)8-10-4-2-3-5-11(10)17-18/h8,12H,2-7,9H2,1H3,(H,16,19)(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid has a molecular weight of 339.42 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 95394952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).