(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid

C19H32N2O5S2 — CID 59917353

IUPAC(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2)C(C)(C)C
InChIInChI=1S/C19H32N2O5S2/c1-17(2,3)13(20-16(25)26-18(4,5)6)14(22)21-11-19(10-12(21)15(23)24)27-8-7-9-28-19/h12-13H,7-11H2,1-6H3,(H,20,25)(H,23,24)/t12-,13?/m0/s1
InChIKeyPNOGSXUJTQHFCH-UEWDXFNNSA-N
MW432.61 g/mol
LogP3.18
Rot. Bonds3

About (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 59917353) has the molecular formula C19H32N2O5S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID59917353
Molecular FormulaC19H32N2O5S2
Molecular Weight432.61 g/mol
Exact Mass432.18
IUPAC Name(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2)C(C)(C)C
InChIInChI=1S/C19H32N2O5S2/c1-17(2,3)13(20-16(25)26-18(4,5)6)14(22)21-11-19(10-12(21)15(23)24)27-8-7-9-28-19/h12-13H,7-11H2,1-6H3,(H,20,25)(H,23,24)/t12-,13?/m0/s1
InChIKeyPNOGSXUJTQHFCH-UEWDXFNNSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid (CID 59917353) is (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2)C(C)(C)C.
What is the InChIKey of (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PNOGSXUJTQHFCH-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H32N2O5S2/c1-17(2,3)13(20-16(25)26-18(4,5)6)14(22)21-11-19(10-12(21)15(23)24)27-8-7-9-28-19/h12-13H,7-11H2,1-6H3,(H,20,25)(H,23,24)/t12-,13?/m0/s1.
What are the key properties of (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 432.61 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 59917353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).