(2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid

C14H27NO2S — CID 122044704

IUPAC(2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid
SMILESCCCC[C@H](NC1CSC(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C14H27NO2S/c1-5-6-7-11(13(16)17)15-10-8-12(18-9-10)14(2,3)4/h10-12,15H,5-9H2,1-4H3,(H,16,17)/t10?,11-,12?/m0/s1
InChIKeyIESNXASPPMMTPJ-CXQJBGSLSA-N
MW273.44 g/mol
LogP3.14
Rot. Bonds6

About (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid

(2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid (PubChem CID 122044704) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid
PubChem CID122044704
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name(2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid
SMILESCCCC[C@H](NC1CSC(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C14H27NO2S/c1-5-6-7-11(13(16)17)15-10-8-12(18-9-10)14(2,3)4/h10-12,15H,5-9H2,1-4H3,(H,16,17)/t10?,11-,12?/m0/s1
InChIKeyIESNXASPPMMTPJ-CXQJBGSLSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43754511
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CID 122044721
2-(spiro[3.5]nonan-2-ylamino)hexanoic acid
CID 122124242
2-[[3-(4-fluorophenyl)cyclobutyl]amino]hexanoic acid
CID 122039690
2-[(3-hydroxy-2-methylbutan-2-yl)amino]hexanoic acid
CID 103266665
2-[(3,3-dimethylcyclohexyl)amino]hexanoic acid
CID 103259393
2-(dithiolan-3-ylamino)hexanoic acid
CID 175582082
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-[[3-(3-fluorophenyl)cyclobutyl]amino]hexanoic acid
CID 122039640
2-[(1-methyl-6-oxopiperidin-3-yl)amino]hexanoic acid
CID 103252992
2-[(4-hydroxy-2-methylbutan-2-yl)amino]hexanoic acid
CID 103267787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid (CID 122044704) is (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid is CCCC[C@H](NC1CSC(C(C)(C)C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid?
The InChIKey is IESNXASPPMMTPJ-CXQJBGSLSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-6-7-11(13(16)17)15-10-8-12(18-9-10)14(2,3)4/h10-12,15H,5-9H2,1-4H3,(H,16,17)/t10?,11-,12?/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid?
(2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid has a molecular weight of 273.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butylthiolan-3-yl)amino]hexanoic acid is sourced from PubChem (CID 122044704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).