(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid

C10H18N2O6S — CID 140895492

IUPAC(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1)C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-5(2)8(10(14)15)12-9(13)7-3-6(4-11-7)19(16,17)18/h5-8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)/t6-,7-,8-/m0/s1
InChIKeyBINODTGXMGZZHU-FXQIFTODSA-N
MW294.33 g/mol
LogP-1.17
Rot. Bonds5

About (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 140895492) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID140895492
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1)C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-5(2)8(10(14)15)12-9(13)7-3-6(4-11-7)19(16,17)18/h5-8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)/t6-,7-,8-/m0/s1
InChIKeyBINODTGXMGZZHU-FXQIFTODSA-N
XLogP-1.17
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]-3-methylbutanoic acid
CID 79009605
(2S)-4-methylsulfanyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid
CID 146474284
3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 115866989
(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid
CID 58879022
(2S,3S)-3-hydroxy-2-[(3-sulfocyclopentanecarbonyl)amino]butanoic acid
CID 140895558
(2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 63006443
3-methyl-2-[(2-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79388459
3-methyl-2-[(5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 81455410
(2R)-3-methyl-2-[(2-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79385021
(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-3-(4-hydroxyphenyl)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S,3S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-3-hydroxy-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-3-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-4-methyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]pentanoic acid;(2S)-3-phenyl-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid;(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidine-3-sulfonic acid;(2S)-2-[[(2S,4R)-4-sulfopyrrolidine-2-carbonyl]amino]propanoic acid
CID 159466751
(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid
CID 140895557
(3S,5S)-5-[[(2R)-2-aminocyclohexyl]carbamoyl]pyrrolidine-3-sulfonic acid
CID 140895544

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid (CID 140895492) is (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is BINODTGXMGZZHU-FXQIFTODSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-5(2)8(10(14)15)12-9(13)7-3-6(4-11-7)19(16,17)18/h5-8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 294.33 g/mol, XLogP of -1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S,4S)-4-sulfopyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 140895492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).