(2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one

C16H28N4O2S2 — CID 169318546

IUPAC(2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCSCC1)CS2
InChIInChI=1S/C16H28N4O2S2/c1-11(2)13(17)15(22)20-4-3-16(10-20)18-12(9-24-16)14(21)19-5-7-23-8-6-19/h11-13,18H,3-10,17H2,1-2H3/t12-,13-,16?/m0/s1
InChIKeyQFEOLTJFWVEGQB-VORVDWIASA-N
MW372.56 g/mol
LogP0.18
Rot. Bonds3

About (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (PubChem CID 169318546) has the molecular formula C16H28N4O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
PubChem CID169318546
Molecular FormulaC16H28N4O2S2
Molecular Weight372.56 g/mol
Exact Mass372.17
IUPAC Name(2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCSCC1)CS2
InChIInChI=1S/C16H28N4O2S2/c1-11(2)13(17)15(22)20-4-3-16(10-20)18-12(9-24-16)14(21)19-5-7-23-8-6-19/h11-13,18H,3-10,17H2,1-2H3/t12-,13-,16?/m0/s1
InChIKeyQFEOLTJFWVEGQB-VORVDWIASA-N
XLogP0.18
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (CID 169318546) is (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCSCC1)CS2.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The InChIKey is QFEOLTJFWVEGQB-VORVDWIASA-N. The full InChI is InChI=1S/C16H28N4O2S2/c1-11(2)13(17)15(22)20-4-3-16(10-20)18-12(9-24-16)14(21)19-5-7-23-8-6-19/h11-13,18H,3-10,17H2,1-2H3/t12-,13-,16?/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one has a molecular weight of 372.56 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(3R)-3-(thiomorpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is sourced from PubChem (CID 169318546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).