methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate

C14H25N3O3S — CID 169318766

IUPACmethyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCN(C(=O)[C@@H](N)C(C)C)CC2)N1
InChIInChI=1S/C14H25N3O3S/c1-9(2)11(15)12(18)17-6-4-14(5-7-17)16-10(8-21-14)13(19)20-3/h9-11,16H,4-8,15H2,1-3H3/t10-,11-/m0/s1
InChIKeyAOLNXJCDEFXXPE-QWRGUYRKSA-N
MW315.44 g/mol
LogP0.17
Rot. Bonds3

About methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate

methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 169318766) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID169318766
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Namemethyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCN(C(=O)[C@@H](N)C(C)C)CC2)N1
InChIInChI=1S/C14H25N3O3S/c1-9(2)11(15)12(18)17-6-4-14(5-7-17)16-10(8-21-14)13(19)20-3/h9-11,16H,4-8,15H2,1-3H3/t10-,11-/m0/s1
InChIKeyAOLNXJCDEFXXPE-QWRGUYRKSA-N
XLogP0.17
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate (CID 169318766) is methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCN(C(=O)[C@@H](N)C(C)C)CC2)N1.
What is the InChIKey of methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is AOLNXJCDEFXXPE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-9(2)11(15)12(18)17-6-4-14(5-7-17)16-10(8-21-14)13(19)20-3/h9-11,16H,4-8,15H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 315.44 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 169318766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).