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

C16H28N4O3S — CID 169318641

IUPAC(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-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)N1CCOCC1)CS2
InChIInChI=1S/C16H28N4O3S/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
InChIKeySCBHLGIPRUKWAI-VORVDWIASA-N
MW356.49 g/mol
LogP-0.54
Rot. Bonds3

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

(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (PubChem CID 169318641) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-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-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
PubChem CID169318641
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-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)N1CCOCC1)CS2
InChIInChI=1S/C16H28N4O3S/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
InChIKeySCBHLGIPRUKWAI-VORVDWIASA-N
XLogP-0.54
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-Methoxy-8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
CID 12792378
(3S)-1-[(2R)-3-ethylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]-3-(methylamino)pyrrolidin-2-one
CID 58677294
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(3-morpholin-4-ylpropylsulfanyl)acetyl]-methylamino]-3-methylbutanamide
CID 89750953
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 90859869
(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide
CID 169318395
(2S)-2-amino-3-methyl-1-[(3R)-3-(piperazine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
CID 169318457
(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
CID 169318494
(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-4-carbonyl)-1-thia-4,9-diazaspiro[4.5]decan-9-yl]butan-1-one
CID 169318496
morpholin-4-yl-[(3R)-1-thia-4,7-diazaspiro[4.4]nonan-3-yl]methanone
CID 169318501
(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-4-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 169318530
(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
(2S)-2-amino-3-methyl-1-[(7R)-7-(morpholine-4-carbonyl)-5-thia-2,8-diazaspiro[3.4]octan-2-yl]butan-1-one
CID 169318584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-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-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (CID 169318641) is (2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-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-(morpholine-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-(morpholine-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)N1CCOCC1)CS2.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The InChIKey is SCBHLGIPRUKWAI-VORVDWIASA-N. The full InChI is InChI=1S/C16H28N4O3S/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-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one has a molecular weight of 356.49 g/mol, XLogP of -0.54, 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-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is sourced from PubChem (CID 169318641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).