(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid

C7H15NO2S — CID 142463410

IUPAC(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
SMILESCSN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-5(2)4-6(7(9)10)8-11-3/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyJGEMQNLPDZGJMH-LURJTMIESA-N
MW177.27 g/mol
LogP1.35
Rot. Bonds5

About (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid

(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid (PubChem CID 142463410) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
PubChem CID142463410
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
SMILESCSN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-5(2)4-6(7(9)10)8-11-3/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyJGEMQNLPDZGJMH-LURJTMIESA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-(2-methylsulfanylhydrazinyl)pentanoic acid
CID 175985228
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
CID 119361586
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
(2S)-2-(deuteriooxyamino)-4-methylpentanoic acid
CID 175756244
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
CID 156767748
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid (CID 142463410) is (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid is CSN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid?
The InChIKey is JGEMQNLPDZGJMH-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO2S/c1-5(2)4-6(7(9)10)8-11-3/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid?
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid has a molecular weight of 177.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid is sourced from PubChem (CID 142463410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).