2-(acetylsulfanylmethyl)-7-aminoheptanoic acid

C10H19NO3S — CID 71451544

IUPAC2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
SMILESCC(=O)SCC(CCCCCN)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-8(12)15-7-9(10(13)14)5-3-2-4-6-11/h9H,2-7,11H2,1H3,(H,13,14)
InChIKeyAFSFNKKPRPMFHO-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.49
Rot. Bonds8

About 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid

2-(acetylsulfanylmethyl)-7-aminoheptanoic acid (PubChem CID 71451544) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
PubChem CID71451544
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
SMILESCC(=O)SCC(CCCCCN)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-8(12)15-7-9(10(13)14)5-3-2-4-6-11/h9H,2-7,11H2,1H3,(H,13,14)
InChIKeyAFSFNKKPRPMFHO-UHFFFAOYSA-N
XLogP1.49
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
CID 22805334
6-amino-2-ethylhexanoic acid;azane
CID 88821488
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 54253759
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
CID 66563347
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
CID 87970994
2-(2-aminoethyl)nonanoic acid
CID 104680899

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid (CID 71451544) is 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid is CC(=O)SCC(CCCCCN)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid?
The InChIKey is AFSFNKKPRPMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(12)15-7-9(10(13)14)5-3-2-4-6-11/h9H,2-7,11H2,1H3,(H,13,14).
What are the key properties of 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid?
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-7-aminoheptanoic acid is sourced from PubChem (CID 71451544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).