2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid

C19H27NO3S — CID 119185429

IUPAC2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C19H27NO3S/c1-13(2)15-7-6-11-20(12-10-15)18(21)16-8-4-5-9-17(16)24-14(3)19(22)23/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,22,23)
InChIKeyLMRDFZIOBSNAJH-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.15
Rot. Bonds5

About 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid

2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 119185429) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID119185429
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C19H27NO3S/c1-13(2)15-7-6-11-20(12-10-15)18(21)16-8-4-5-9-17(16)24-14(3)19(22)23/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,22,23)
InChIKeyLMRDFZIOBSNAJH-UHFFFAOYSA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028
(2-fluoro-3-methylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 81481697
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 97233707
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid (CID 119185429) is 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N1CCCC(C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is LMRDFZIOBSNAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-13(2)15-7-6-11-20(12-10-15)18(21)16-8-4-5-9-17(16)24-14(3)19(22)23/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 349.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119185429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).