2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid

C11H21NO3S — CID 43469805

IUPAC2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)CSC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-6-9(11(14)15)12-10(13)7-16-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXMJQEWXUVQHEKP-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.89
Rot. Bonds8

About 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid

2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid (PubChem CID 43469805) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
PubChem CID43469805
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)CSC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-6-9(11(14)15)12-10(13)7-16-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXMJQEWXUVQHEKP-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821912
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-[(2-propan-2-yloxyacetyl)amino]hexanoic acid
CID 107144537
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-2-(3,5-dimethylhexanoylamino)hexanoic acid
CID 120614230
(2S)-2-(5-aminohexanoylamino)hexanoic acid
CID 107146995
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid (CID 43469805) is 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid is CCCCC(NC(=O)CSC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is XMJQEWXUVQHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-5-6-9(11(14)15)12-10(13)7-16-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid?
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 43469805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).