2-(1-aminoheptan-3-ylsulfonyl)acetic acid

C9H19NO4S — CID 176561305

IUPAC2-(1-aminoheptan-3-ylsulfonyl)acetic acid
SMILESCCCCC(CCN)S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H19NO4S/c1-2-3-4-8(5-6-10)15(13,14)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)
InChIKeyRMCSMWWQSQNDBY-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.39
Rot. Bonds8

About 2-(1-aminoheptan-3-ylsulfonyl)acetic acid

2-(1-aminoheptan-3-ylsulfonyl)acetic acid (PubChem CID 176561305) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(1-aminoheptan-3-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(1-aminoheptan-3-ylsulfonyl)acetic acid
PubChem CID176561305
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name2-(1-aminoheptan-3-ylsulfonyl)acetic acid
SMILESCCCCC(CCN)S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H19NO4S/c1-2-3-4-8(5-6-10)15(13,14)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)
InChIKeyRMCSMWWQSQNDBY-UHFFFAOYSA-N
XLogP0.39
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminohexan-2-ylsulfamoyl)acetic acid
CID 80698128
nonane-5-sulfonic acid
CID 22325204
2-(2-aminoethyl)nonanoic acid
CID 104680899
2-(2-aminoethyl)octadecanoic acid
CID 54025424
3-methylheptan-1-amine;propan-2-one
CID 145353822
4-amino-2-ethylsulfonylbutanoic acid
CID 64694447
2-sulfohexanoic acid
CID 71380963
1,6-diaminohexane-3-sulfonic acid
CID 19767334
2-heptan-4-ylsulfonylethanamine
CID 142872402
2-[(2R)-butan-2-yl]sulfonylacetic acid
CID 28744627
dodecane;2-sulfoacetic acid
CID 160755350
2-(2-chloroethylsulfonyl)hexan-1-amine
CID 19834427

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoheptan-3-ylsulfonyl)acetic acid?
The IUPAC name of 2-(1-aminoheptan-3-ylsulfonyl)acetic acid (CID 176561305) is 2-(1-aminoheptan-3-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(1-aminoheptan-3-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(1-aminoheptan-3-ylsulfonyl)acetic acid is CCCCC(CCN)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(1-aminoheptan-3-ylsulfonyl)acetic acid?
The InChIKey is RMCSMWWQSQNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-2-3-4-8(5-6-10)15(13,14)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12).
What are the key properties of 2-(1-aminoheptan-3-ylsulfonyl)acetic acid?
2-(1-aminoheptan-3-ylsulfonyl)acetic acid has a molecular weight of 237.32 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoheptan-3-ylsulfonyl)acetic acid is sourced from PubChem (CID 176561305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).