(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid

C21H31FN2O4 — CID 69475754

IUPAC(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2c(n(CCCCF)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C21H31FN2O4/c1-14(2)18(21(27)28)23-19(25)16-13-15-9-5-3-4-6-10-17(15)24(20(16)26)12-8-7-11-22/h13-14,18H,3-12H2,1-2H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyMPBSIOBCDFXDNA-SFHVURJKSA-N
MW394.49 g/mol
LogP3.10
Rot. Bonds8

About (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 69475754) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID69475754
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2c(n(CCCCF)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C21H31FN2O4/c1-14(2)18(21(27)28)23-19(25)16-13-15-9-5-3-4-6-10-17(15)24(20(16)26)12-8-7-11-22/h13-14,18H,3-12H2,1-2H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyMPBSIOBCDFXDNA-SFHVURJKSA-N
XLogP3.10
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid (CID 69475754) is (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc2c(n(CCCCF)c1=O)CCCCCC2)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is MPBSIOBCDFXDNA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-14(2)18(21(27)28)23-19(25)16-13-15-9-5-3-4-6-10-17(15)24(20(16)26)12-8-7-11-22/h13-14,18H,3-12H2,1-2H3,(H,23,25)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 394.49 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69475754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).