7-amino-2-(sulfanylmethyl)heptanoic acid

C8H17NO2S — CID 71456891

IUPAC7-amino-2-(sulfanylmethyl)heptanoic acid
SMILESNCCCCCC(CS)C(=O)O
InChIInChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)
InChIKeyOWVFNXQLXNWAHW-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.14
Rot. Bonds7

About 7-amino-2-(sulfanylmethyl)heptanoic acid

7-amino-2-(sulfanylmethyl)heptanoic acid (PubChem CID 71456891) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 7-amino-2-(sulfanylmethyl)heptanoic acid.

Molecular Properties

Compound Name7-amino-2-(sulfanylmethyl)heptanoic acid
PubChem CID71456891
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name7-amino-2-(sulfanylmethyl)heptanoic acid
SMILESNCCCCCC(CS)C(=O)O
InChIInChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)
InChIKeyOWVFNXQLXNWAHW-UHFFFAOYSA-N
XLogP1.14
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-Carboxy-cyclohexyl)-1-mercaptomethyl-ethyl-ammonium
CID 44276303
[4-(2-Amino-3-mercapto-propyl)-cyclohexyl]-acetic acid
CID 44276410
2-(4-Carboxy-cyclohexyl)-1-mercaptomethyl-ethyl-ammonium
CID 44276215
2-(Acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
[(6R)-6-carboxy-7-lambda6-selanylheptyl]azanium
CID 78225450
[(6R)-6-carboxy-7-sulfanylheptyl]azanium
CID 78225490
Cyclohexanecarboxylic acid, 2-((2-aminoethyl)dithio)-, trans-
CID 213932
Ethyl 7-amino-2-(sulfanylmethyl)heptanoate
CID 71451543
(2r)-7-Amino-2-(Sulfanylmethyl)heptanoic Acid
CID 71737799
(2r)-7-Amino-2-(Selanylmethyl)heptanoic Acid
CID 137349169
7-Amino-2-methylheptanoic acid
CID 86079080
(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid
CID 6852204

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(sulfanylmethyl)heptanoic acid?
The IUPAC name of 7-amino-2-(sulfanylmethyl)heptanoic acid (CID 71456891) is 7-amino-2-(sulfanylmethyl)heptanoic acid.
What is the SMILES notation for 7-amino-2-(sulfanylmethyl)heptanoic acid?
The canonical SMILES for 7-amino-2-(sulfanylmethyl)heptanoic acid is NCCCCCC(CS)C(=O)O.
What is the InChIKey of 7-amino-2-(sulfanylmethyl)heptanoic acid?
The InChIKey is OWVFNXQLXNWAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11).
What are the key properties of 7-amino-2-(sulfanylmethyl)heptanoic acid?
7-amino-2-(sulfanylmethyl)heptanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(sulfanylmethyl)heptanoic acid is sourced from PubChem (CID 71456891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).