2-benzyl-2-(sulfinoamino)hexanoic acid

C13H19NO4S — CID 174440306

IUPAC2-benzyl-2-(sulfinoamino)hexanoic acid
SMILESCCCCC(Cc1ccccc1)(NS(=O)O)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-2-3-9-13(12(15)16,14-19(17)18)10-11-7-5-4-6-8-11/h4-8,14H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyPQYRAQUAXXJSJX-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.97
Rot. Bonds8

About 2-benzyl-2-(sulfinoamino)hexanoic acid

2-benzyl-2-(sulfinoamino)hexanoic acid (PubChem CID 174440306) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-benzyl-2-(sulfinoamino)hexanoic acid.

Molecular Properties

Compound Name2-benzyl-2-(sulfinoamino)hexanoic acid
PubChem CID174440306
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-benzyl-2-(sulfinoamino)hexanoic acid
SMILESCCCCC(Cc1ccccc1)(NS(=O)O)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-2-3-9-13(12(15)16,14-19(17)18)10-11-7-5-4-6-8-11/h4-8,14H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyPQYRAQUAXXJSJX-UHFFFAOYSA-N
XLogP1.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-aminopentyl)-4-[2-carboxy-2-(sulfinatoamino)hexyl]benzene
CID 174441029
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
2-benzyl-2-pentylpropanedioic acid
CID 141045476
2,2-dibenzyltetradecanoic acid
CID 174897332
2-anilino-2-decyltridecanoic acid
CID 139977207
2-amino-2-benzylhexanamide
CID 174812463
methyl 2-benzyl-2-trimethylsilylheptanoate
CID 14569484
2-benzyl-2-(4-hydroxyphenyl)hexanamide
CID 70049047
(2-benzyl-1-phenylhexan-2-yl)phosphane
CID 118892765
2-amino-2-benzylpentanoic acid
CID 24974249
butyl 2-benzyl-2-butylhexanoate
CID 57035745
2-benzyl-2-(cyclopropylmethylamino)butanoic acid
CID 79008033

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(sulfinoamino)hexanoic acid?
The IUPAC name of 2-benzyl-2-(sulfinoamino)hexanoic acid (CID 174440306) is 2-benzyl-2-(sulfinoamino)hexanoic acid.
What is the SMILES notation for 2-benzyl-2-(sulfinoamino)hexanoic acid?
The canonical SMILES for 2-benzyl-2-(sulfinoamino)hexanoic acid is CCCCC(Cc1ccccc1)(NS(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-2-(sulfinoamino)hexanoic acid?
The InChIKey is PQYRAQUAXXJSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-2-3-9-13(12(15)16,14-19(17)18)10-11-7-5-4-6-8-11/h4-8,14H,2-3,9-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-benzyl-2-(sulfinoamino)hexanoic acid?
2-benzyl-2-(sulfinoamino)hexanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(sulfinoamino)hexanoic acid is sourced from PubChem (CID 174440306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).