(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one

C14H28N2OS — CID 104908549

IUPAC(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C14H28N2OS/c1-11(2)12-5-4-8-16(9-6-12)14(17)13(15)7-10-18-3/h11-13H,4-10,15H2,1-3H3/t12?,13-/m1/s1
InChIKeyYLIUHKJONDPFTE-ZGTCLIOFSA-N
MW272.46 g/mol
LogP2.35
Rot. Bonds5

About (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one

(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one (PubChem CID 104908549) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
PubChem CID104908549
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C14H28N2OS/c1-11(2)12-5-4-8-16(9-6-12)14(17)13(15)7-10-18-3/h11-13H,4-10,15H2,1-3H3/t12?,13-/m1/s1
InChIKeyYLIUHKJONDPFTE-ZGTCLIOFSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride
CID 119957428
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 103950968
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
(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-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one (CID 104908549) is (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one is CSCC[C@@H](N)C(=O)N1CCCC(C(C)C)CC1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
The InChIKey is YLIUHKJONDPFTE-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11(2)12-5-4-8-16(9-6-12)14(17)13(15)7-10-18-3/h11-13H,4-10,15H2,1-3H3/t12?,13-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one has a molecular weight of 272.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one is sourced from PubChem (CID 104908549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).