(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid

C18H30N2O6S2 — CID 157336606

IUPAC(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC2(CCC2)[C@H]1C(=O)O.N[C@H](C(=O)O)C1(S)CCC1
InChIInChI=1S/C12H19NO4S.C6H11NO2S/c1-11(2,3)17-10(16)13-7-18-12(5-4-6-12)8(13)9(14)15;7-4(5(8)9)6(10)2-1-3-6/h8H,4-7H2,1-3H3,(H,14,15);4,10H,1-3,7H2,(H,8,9)/t8-;4-/m11/s1
InChIKeyBFXIOOBNKFUNNR-JPOJNHGISA-N
MW434.58 g/mol
LogP2.55
Rot. Bonds3

About (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid

(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 157336606) has the molecular formula C18H30N2O6S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID157336606
Molecular FormulaC18H30N2O6S2
Molecular Weight434.58 g/mol
Exact Mass434.15
IUPAC Name(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC2(CCC2)[C@H]1C(=O)O.N[C@H](C(=O)O)C1(S)CCC1
InChIInChI=1S/C12H19NO4S.C6H11NO2S/c1-11(2,3)17-10(16)13-7-18-12(5-4-6-12)8(13)9(14)15;7-4(5(8)9)6(10)2-1-3-6/h8H,4-7H2,1-3H3,(H,14,15);4,10H,1-3,7H2,(H,8,9)/t8-;4-/m11/s1
InChIKeyBFXIOOBNKFUNNR-JPOJNHGISA-N
XLogP2.55
TPSA130.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid (CID 157336606) is (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid is CC(C)(C)OC(=O)N1CSC2(CCC2)[C@H]1C(=O)O.N[C@H](C(=O)O)C1(S)CCC1.
What is the InChIKey of (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is BFXIOOBNKFUNNR-JPOJNHGISA-N. The full InChI is InChI=1S/C12H19NO4S.C6H11NO2S/c1-11(2,3)17-10(16)13-7-18-12(5-4-6-12)8(13)9(14)15;7-4(5(8)9)6(10)2-1-3-6/h8H,4-7H2,1-3H3,(H,14,15);4,10H,1-3,7H2,(H,8,9)/t8-;4-/m11/s1.
What are the key properties of (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 434.58 g/mol, XLogP of 2.55, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 157336606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).