(1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

C13H21ClN2O5S — CID 11739660

IUPAC(1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21.Cl
InChIInChI=1S/C13H20N2O5S.ClH/c1-21-5-3-7(14)10(16)15-13(12(19)20)4-2-6-8(9(6)13)11(17)18;/h6-9H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20);1H/t6-,7-,8-,9-,13-;/m0./s1
InChIKeyZXSUBQQZSCEPQE-LIHJEJFKSA-N
MW352.84 g/mol
LogP0.17
Rot. Bonds7

About (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

(1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (PubChem CID 11739660) has the molecular formula C13H21ClN2O5S and a molecular weight of 352.84 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
PubChem CID11739660
Molecular FormulaC13H21ClN2O5S
Molecular Weight352.84 g/mol
Exact Mass352.09
IUPAC Name(1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21.Cl
InChIInChI=1S/C13H20N2O5S.ClH/c1-21-5-3-7(14)10(16)15-13(12(19)20)4-2-6-8(9(6)13)11(17)18;/h6-9H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20);1H/t6-,7-,8-,9-,13-;/m0./s1
InChIKeyZXSUBQQZSCEPQE-LIHJEJFKSA-N
XLogP0.17
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The IUPAC name of (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (CID 11739660) is (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21.Cl.
What is the InChIKey of (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is ZXSUBQQZSCEPQE-LIHJEJFKSA-N. The full InChI is InChI=1S/C13H20N2O5S.ClH/c1-21-5-3-7(14)10(16)15-13(12(19)20)4-2-6-8(9(6)13)11(17)18;/h6-9H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20);1H/t6-,7-,8-,9-,13-;/m0./s1.
What are the key properties of (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
(1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 352.84 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 11739660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).