3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid

C12H28N2O3S — CID 142978487

IUPAC3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@@H](CNC(C)(C)C)NCCCS(=O)(=O)O
InChIInChI=1S/C12H28N2O3S/c1-10(2)11(9-14-12(3,4)5)13-7-6-8-18(15,16)17/h10-11,13-14H,6-9H2,1-5H3,(H,15,16,17)/t11-/m1/s1
InChIKeyBIKKGOGSWLDJHE-LLVKDONJSA-N
MW280.43 g/mol
LogP1.27
Rot. Bonds8

About 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid

3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 142978487) has the molecular formula C12H28N2O3S and a molecular weight of 280.43 g/mol. Its IUPAC name is 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
PubChem CID142978487
Molecular FormulaC12H28N2O3S
Molecular Weight280.43 g/mol
Exact Mass280.18
IUPAC Name3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@@H](CNC(C)(C)C)NCCCS(=O)(=O)O
InChIInChI=1S/C12H28N2O3S/c1-10(2)11(9-14-12(3,4)5)13-7-6-8-18(15,16)17/h10-11,13-14H,6-9H2,1-5H3,(H,15,16,17)/t11-/m1/s1
InChIKeyBIKKGOGSWLDJHE-LLVKDONJSA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
CID 54026549
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
CID 87664678
CID 87664678
N-(3-ethylsulfonylpropyl)-3,3-dimethylbutan-2-amine
CID 115647762
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid
CID 161130574
1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine
CID 107859068
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830
2-(2-tert-butylsulfonylethylamino)-3-methylbutan-1-ol
CID 106723969
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid (CID 142978487) is 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid is CC(C)[C@@H](CNC(C)(C)C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is BIKKGOGSWLDJHE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H28N2O3S/c1-10(2)11(9-14-12(3,4)5)13-7-6-8-18(15,16)17/h10-11,13-14H,6-9H2,1-5H3,(H,15,16,17)/t11-/m1/s1.
What are the key properties of 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 280.43 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 142978487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).