3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid

C11H20N2O3S — CID 122018468

IUPAC3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
SMILESCSC1CCCCN(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-17-9-4-2-3-7-13(8-9)11(16)12-6-5-10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyHHMVDFJVPXKFGS-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.39
Rot. Bonds4

About 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid

3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 122018468) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
PubChem CID122018468
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
SMILESCSC1CCCCN(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-17-9-4-2-3-7-13(8-9)11(16)12-6-5-10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyHHMVDFJVPXKFGS-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide
CID 97246357
2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
CID 130639167
(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
CID 129380897
(3R)-N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methylsulfanylazepane-1-carboxamide
CID 124573040
3-[(4-tert-butyl-3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 122017885
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
3-[[4-[cyclohexyl(methyl)sulfamoyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019342
3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
CID 122018918
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid (CID 122018468) is 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid is CSC1CCCCN(C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is HHMVDFJVPXKFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-9-4-2-3-7-13(8-9)11(16)12-6-5-10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid?
3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).