(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid

C10H18N2O6S2 — CID 146474284

IUPAC(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1)C(=O)O
InChIInChI=1S/C10H18N2O6S2/c1-19-3-2-7(10(14)15)12-9(13)8-4-6(5-11-8)20(16,17)18/h6-8,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)/t6-,7-,8-/m0/s1
InChIKeyQRXNYDZZGYEJGD-FXQIFTODSA-N
MW326.40 g/mol
LogP-1.07
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 146474284) has the molecular formula C10H18N2O6S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID146474284
Molecular FormulaC10H18N2O6S2
Molecular Weight326.40 g/mol
Exact Mass326.06
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1)C(=O)O
InChIInChI=1S/C10H18N2O6S2/c1-19-3-2-7(10(14)15)12-9(13)8-4-6(5-11-8)20(16,17)18/h6-8,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)/t6-,7-,8-/m0/s1
InChIKeyQRXNYDZZGYEJGD-FXQIFTODSA-N
XLogP-1.07
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2R)-2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909244
2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63715316
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104979110
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 110837384
(2S)-4-hydroxy-2-[(4-methoxypyrrolidine-2-carbonyl)amino]butanoic acid
CID 107825023

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid (CID 146474284) is (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid is CSCC[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is QRXNYDZZGYEJGD-FXQIFTODSA-N. The full InChI is InChI=1S/C10H18N2O6S2/c1-19-3-2-7(10(14)15)12-9(13)8-4-6(5-11-8)20(16,17)18/h6-8,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 326.40 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 146474284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).