methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate

C14H25N3O3S — CID 169318609

IUPACmethyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCN(C(=O)[C@@H](N)C(C)C)C2)N1
InChIInChI=1S/C14H25N3O3S/c1-9(2)11(15)12(18)17-6-4-5-14(8-17)16-10(7-21-14)13(19)20-3/h9-11,16H,4-8,15H2,1-3H3/t10-,11-,14?/m0/s1
InChIKeyRRSMZGUQGLWQQC-RFMBEDMFSA-N
MW315.44 g/mol
LogP0.17
Rot. Bonds3

About methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate

methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 169318609) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
PubChem CID169318609
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Namemethyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCN(C(=O)[C@@H](N)C(C)C)C2)N1
InChIInChI=1S/C14H25N3O3S/c1-9(2)11(15)12(18)17-6-4-5-14(8-17)16-10(7-21-14)13(19)20-3/h9-11,16H,4-8,15H2,1-3H3/t10-,11-,14?/m0/s1
InChIKeyRRSMZGUQGLWQQC-RFMBEDMFSA-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

Analyze methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

Bim-46068
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8-methyl-N-(3-methylbutyl)-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
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Methyl 2-[(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
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CID 314862
4-acetyl-8-methyl-N-(3-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 126459032
Butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate (CID 169318609) is methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCCN(C(=O)[C@@H](N)C(C)C)C2)N1.
What is the InChIKey of methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is RRSMZGUQGLWQQC-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-9(2)11(15)12(18)17-6-4-5-14(8-17)16-10(7-21-14)13(19)20-3/h9-11,16H,4-8,15H2,1-3H3/t10-,11-,14?/m0/s1.
What are the key properties of methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-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)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 169318609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).