(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid

C10H21NO3S — CID 11031847

IUPAC(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
SMILESCC(C)[C@H](CC(=O)O)N[S@](=O)C(C)(C)C
InChIInChI=1S/C10H21NO3S/c1-7(2)8(6-9(12)13)11-15(14)10(3,4)5/h7-8,11H,6H2,1-5H3,(H,12,13)/t8-,15+/m0/s1
InChIKeyBLLBMBDAFAZYNE-VXJOIVPMSA-N
MW235.35 g/mol
LogP1.54
Rot. Bonds5

About (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid

(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid (PubChem CID 11031847) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
PubChem CID11031847
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
SMILESCC(C)[C@H](CC(=O)O)N[S@](=O)C(C)(C)C
InChIInChI=1S/C10H21NO3S/c1-7(2)8(6-9(12)13)11-15(14)10(3,4)5/h7-8,11H,6H2,1-5H3,(H,12,13)/t8-,15+/m0/s1
InChIKeyBLLBMBDAFAZYNE-VXJOIVPMSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(3S)-2-methylpentan-3-yl]propane-2-sulfinamide
CID 101468580
N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
CID 53487465
ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
CID 71661937
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
3-acetamido-4-methylpentanoic acid
CID 22460001
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179
N-[(2R)-3,3-dimethylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 102403460
(R)-N-[(2R)-butan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056564
(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid
CID 125475640
ethyl 2-[3-(tert-butylsulfinylamino)-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
CID 123454709
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid?
The IUPAC name of (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid (CID 11031847) is (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid is CC(C)[C@H](CC(=O)O)N[S@](=O)C(C)(C)C.
What is the InChIKey of (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid?
The InChIKey is BLLBMBDAFAZYNE-VXJOIVPMSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-7(2)8(6-9(12)13)11-15(14)10(3,4)5/h7-8,11H,6H2,1-5H3,(H,12,13)/t8-,15+/m0/s1.
What are the key properties of (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid?
(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid has a molecular weight of 235.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11031847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).