(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C13H20N2O5S — CID 11220810

IUPAC(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCSCC[C@H](NC(=O)[C@]1(N)CC[C@H]2[C@H](C(=O)O)[C@H]21)C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-21-5-3-7(10(16)17)15-12(20)13(14)4-2-6-8(9(6)13)11(18)19/h6-9H,2-5,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t6-,7-,8-,9-,13-/m0/s1
InChIKeyFPEHAEXDTDLWNV-ONXMKFCISA-N
MW316.38 g/mol
LogP-0.25
Rot. Bonds7

About (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid

(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 11220810) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID11220810
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCSCC[C@H](NC(=O)[C@]1(N)CC[C@H]2[C@H](C(=O)O)[C@H]21)C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-21-5-3-7(10(16)17)15-12(20)13(14)4-2-6-8(9(6)13)11(18)19/h6-9H,2-5,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t6-,7-,8-,9-,13-/m0/s1
InChIKeyFPEHAEXDTDLWNV-ONXMKFCISA-N
XLogP-0.25
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 11220810) is (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid is CSCC[C@H](NC(=O)[C@]1(N)CC[C@H]2[C@H](C(=O)O)[C@H]21)C(=O)O.
What is the InChIKey of (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is FPEHAEXDTDLWNV-ONXMKFCISA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-21-5-3-7(10(16)17)15-12(20)13(14)4-2-6-8(9(6)13)11(18)19/h6-9H,2-5,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t6-,7-,8-,9-,13-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of -0.25, 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-amino-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 11220810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).