butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium

C14H28NO3S+ — CID 155766327

IUPACbutyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium
SMILESCCCC[S+](C)CC[C@@H](NC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C14H27NO3S/c1-5-7-9-19(4)10-8-12(14(17)18)15-13(16)11(3)6-2/h11-12H,5-10H2,1-4H3,(H-,15,16,17,18)/p+1/t11?,12-,19?/m1/s1
InChIKeyGRTGTZYGHPRAEU-DKXWOSEQSA-O
MW290.45 g/mol
LogP2.04
Rot. Bonds10

About butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium

butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium (PubChem CID 155766327) has the molecular formula C14H28NO3S+ and a molecular weight of 290.45 g/mol. Its IUPAC name is butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium.

Molecular Properties

Compound Namebutyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium
PubChem CID155766327
Molecular FormulaC14H28NO3S+
Molecular Weight290.45 g/mol
Exact Mass290.18
IUPAC Namebutyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium
SMILESCCCC[S+](C)CC[C@@H](NC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C14H27NO3S/c1-5-7-9-19(4)10-8-12(14(17)18)15-13(16)11(3)6-2/h11-12H,5-10H2,1-4H3,(H-,15,16,17,18)/p+1/t11?,12-,19?/m1/s1
InChIKeyGRTGTZYGHPRAEU-DKXWOSEQSA-O
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
2-[[3-(ethylamino)-2-methylpropanoyl]amino]pentanoic acid
CID 62837131
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
CID 120614475
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
4-hydroxy-2-(2-methylpentanoylamino)butanoic acid
CID 61243280
[(3R)-3-carboxy-3-[[5-(dimethylcarbamoyl)-2-methylheptanoyl]amino]propyl]-dimethylsulfanium
CID 161314868
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278

Frequently Asked Questions

What is the IUPAC name of butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium?
The IUPAC name of butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium (CID 155766327) is butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium.
What is the SMILES notation for butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium?
The canonical SMILES for butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium is CCCC[S+](C)CC[C@@H](NC(=O)C(C)CC)C(=O)O.
What is the InChIKey of butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium?
The InChIKey is GRTGTZYGHPRAEU-DKXWOSEQSA-O. The full InChI is InChI=1S/C14H27NO3S/c1-5-7-9-19(4)10-8-12(14(17)18)15-13(16)11(3)6-2/h11-12H,5-10H2,1-4H3,(H-,15,16,17,18)/p+1/t11?,12-,19?/m1/s1.
What are the key properties of butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium?
butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium has a molecular weight of 290.45 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(3R)-3-carboxy-3-(2-methylbutanoylamino)propyl]-methylsulfanium is sourced from PubChem (CID 155766327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).