(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride

C9H17ClN2O3S — CID 155822795

IUPAC(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride
SMILESCSC[C@H](NC(=O)[C@H]1CCNC1)C(=O)O.Cl
InChIInChI=1S/C9H16N2O3S.ClH/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6;/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14);1H/t6-,7-;/m0./s1
InChIKeyGRZITVACSMCHCW-LEUCUCNGSA-N
MW268.77 g/mol
LogP-0.05
Rot. Bonds5

About (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride

(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 155822795) has the molecular formula C9H17ClN2O3S and a molecular weight of 268.77 g/mol. Its IUPAC name is (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride
PubChem CID155822795
Molecular FormulaC9H17ClN2O3S
Molecular Weight268.77 g/mol
Exact Mass268.06
IUPAC Name(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride
SMILESCSC[C@H](NC(=O)[C@H]1CCNC1)C(=O)O.Cl
InChIInChI=1S/C9H16N2O3S.ClH/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6;/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14);1H/t6-,7-;/m0./s1
InChIKeyGRZITVACSMCHCW-LEUCUCNGSA-N
XLogP-0.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride?
The IUPAC name of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride (CID 155822795) is (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride is CSC[C@H](NC(=O)[C@H]1CCNC1)C(=O)O.Cl.
What is the InChIKey of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride?
The InChIKey is GRZITVACSMCHCW-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H16N2O3S.ClH/c1-15-5-7(9(13)14)11-8(12)6-2-3-10-4-6;/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14);1H/t6-,7-;/m0./s1.
What are the key properties of (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride?
(2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 268.77 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methylsulfanyl-2-[[(3S)-pyrrolidine-3-carbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 155822795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).