(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one

C15H29N3OS — CID 124687908

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(C)C
InChIInChI=1S/C15H29N3OS/c1-11(2)18-12-4-5-13(18)10-17(8-6-12)15(19)14(16)7-9-20-3/h11-14H,4-10,16H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyVIRCTFGXDBXASD-RDBSUJKOSA-N
MW299.48 g/mol
LogP1.54
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one (PubChem CID 124687908) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
PubChem CID124687908
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(C)C
InChIInChI=1S/C15H29N3OS/c1-11(2)18-12-4-5-13(18)10-17(8-6-12)15(19)14(16)7-9-20-3/h11-14H,4-10,16H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyVIRCTFGXDBXASD-RDBSUJKOSA-N
XLogP1.54
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-1-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 120873000
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
N-(1-methylsulfanylpropan-2-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71868197
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119326955
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one (CID 124687908) is (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CC[C@H]2CC[C@@H](C1)N2C(C)C.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one?
The InChIKey is VIRCTFGXDBXASD-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-11(2)18-12-4-5-13(18)10-17(8-6-12)15(19)14(16)7-9-20-3/h11-14H,4-10,16H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one has a molecular weight of 299.48 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one is sourced from PubChem (CID 124687908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).