(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid

C19H33NO4S — CID 46881848

IUPAC(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)CCS(=O)(=O)O)cc1
InChIInChI=1S/C19H33NO4S/c1-3-4-5-6-7-15-24-18-10-8-17(9-11-18)12-13-19(2,20)14-16-25(21,22)23/h8-11H,3-7,12-16,20H2,1-2H3,(H,21,22,23)/t19-/m0/s1
InChIKeyJLXFXDQHZTZQBK-IBGZPJMESA-N
MW371.54 g/mol
LogP3.96
Rot. Bonds13

About (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid

(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid (PubChem CID 46881848) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid
PubChem CID46881848
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Name(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)CCS(=O)(=O)O)cc1
InChIInChI=1S/C19H33NO4S/c1-3-4-5-6-7-15-24-18-10-8-17(9-11-18)12-13-19(2,20)14-16-25(21,22)23/h8-11H,3-7,12-16,20H2,1-2H3,(H,21,22,23)/t19-/m0/s1
InChIKeyJLXFXDQHZTZQBK-IBGZPJMESA-N
XLogP3.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid?
The IUPAC name of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid (CID 46881848) is (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid?
The canonical SMILES for (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid is CCCCCCCOc1ccc(CC[C@](C)(N)CCS(=O)(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid?
The InChIKey is JLXFXDQHZTZQBK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H33NO4S/c1-3-4-5-6-7-15-24-18-10-8-17(9-11-18)12-13-19(2,20)14-16-25(21,22)23/h8-11H,3-7,12-16,20H2,1-2H3,(H,21,22,23)/t19-/m0/s1.
What are the key properties of (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid?
(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid has a molecular weight of 371.54 g/mol, XLogP of 3.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentane-1-sulfonic acid is sourced from PubChem (CID 46881848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).