2,2-dimethyl-4-(thian-3-ylamino)butanoic acid

C11H21NO2S — CID 122084398

IUPAC2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
SMILESCC(C)(CCNC1CCCSC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-11(2,10(13)14)5-6-12-9-4-3-7-15-8-9/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyMOVVKOGWDINOFX-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.97
Rot. Bonds5

About 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid

2,2-dimethyl-4-(thian-3-ylamino)butanoic acid (PubChem CID 122084398) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
PubChem CID122084398
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
SMILESCC(C)(CCNC1CCCSC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-11(2,10(13)14)5-6-12-9-4-3-7-15-8-9/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyMOVVKOGWDINOFX-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutylamino)-2,2-dimethylbutanoic acid
CID 115221054
4-(cyclooctylamino)-2,2-dimethylbutanoic acid
CID 122084393
2-(thian-3-ylamino)acetic acid
CID 62872146
2,2-dimethyl-4-(oxan-4-ylamino)butanoic acid
CID 115221048
tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
CID 103885582
4-[(3-tert-butylcyclobutyl)amino]-2,2-dimethylbutanoic acid
CID 122127557
3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol
CID 115882204
N-(4-methylpentyl)thian-3-amine
CID 62871286
tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate
CID 107245630
2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364259
N-(4,4-dimethylpentyl)thiolan-3-amine
CID 115891448
(3S)-N-(3-methylbutyl)thian-3-amine
CID 94885631

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid (CID 122084398) is 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid is CC(C)(CCNC1CCCSC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid?
The InChIKey is MOVVKOGWDINOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,10(13)14)5-6-12-9-4-3-7-15-8-9/h9,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid?
2,2-dimethyl-4-(thian-3-ylamino)butanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(thian-3-ylamino)butanoic acid is sourced from PubChem (CID 122084398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).