(2R)-2-amino-2-(sulfanylmethyl)heptanoic acid

C8H17NO2S — CID 57238115

IUPAC(2R)-2-amino-2-(sulfanylmethyl)heptanoic acid
SMILESCCCCC[C@](N)(CS)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-2-3-4-5-8(9,6-12)7(10)11/h12H,2-6,9H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyDGGIAEWCXUASOU-QMMMGPOBSA-N
MW191.30 g/mol
LogP1.28
Rot. Bonds6

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

(2R)-2-amino-2-(sulfanylmethyl)heptanoic acid (PubChem CID 57238115) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(sulfanylmethyl)heptanoic acid
PubChem CID57238115
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(2R)-2-amino-2-(sulfanylmethyl)heptanoic acid
SMILESCCCCC[C@](N)(CS)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-2-3-4-5-8(9,6-12)7(10)11/h12H,2-6,9H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyDGGIAEWCXUASOU-QMMMGPOBSA-N
XLogP1.28
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid?
The IUPAC name of (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid (CID 57238115) is (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid?
The canonical SMILES for (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid is CCCCC[C@](N)(CS)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid?
The InChIKey is DGGIAEWCXUASOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-3-4-5-8(9,6-12)7(10)11/h12H,2-6,9H2,1H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid?
(2R)-2-amino-2-(sulfanylmethyl)heptanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(sulfanylmethyl)heptanoic acid is sourced from PubChem (CID 57238115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).