3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid

C21H32N2O6S — CID 69493567

IUPAC3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc2c(n(CCCS(C)(=O)=O)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C21H32N2O6S/c1-14(2)18(21(26)27)22-19(24)16-13-15-9-6-4-5-7-10-17(15)23(20(16)25)11-8-12-30(3,28)29/h13-14,18H,4-12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyAUALAHPOXBJPNN-UHFFFAOYSA-N
MW440.56 g/mol
LogP1.78
Rot. Bonds8

About 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid

3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 69493567) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
PubChem CID69493567
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc2c(n(CCCS(C)(=O)=O)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C21H32N2O6S/c1-14(2)18(21(26)27)22-19(24)16-13-15-9-6-4-5-7-10-17(15)23(20(16)25)11-8-12-30(3,28)29/h13-14,18H,4-12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyAUALAHPOXBJPNN-UHFFFAOYSA-N
XLogP1.78
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 67520068
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
CID 69474063
methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
N-methyl-1-(3-methylsulfonylpropyl)-2-oxo-N-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 123233656
methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67520080
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 69475366
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
1-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70696000
3-methyl-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]butanoic acid
CID 119169921

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid (CID 69493567) is 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)c1cc2c(n(CCCS(C)(=O)=O)c1=O)CCCCCC2)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is AUALAHPOXBJPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-14(2)18(21(26)27)22-19(24)16-13-15-9-6-4-5-7-10-17(15)23(20(16)25)11-8-12-30(3,28)29/h13-14,18H,4-12H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 440.56 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 69493567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).