(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride

C13H27ClN2O2S — CID 119334023

IUPAC(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1(C)CCCCC1O.Cl
InChIInChI=1S/C13H26N2O2S.ClH/c1-13(7-4-3-5-11(13)16)9-15-12(17)10(14)6-8-18-2;/h10-11,16H,3-9,14H2,1-2H3,(H,15,17);1H/t10-,11?,13?;/m0./s1
InChIKeyMVALFCQXZWIKIU-UVTUNJGPSA-N
MW310.89 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119334023) has the molecular formula C13H27ClN2O2S and a molecular weight of 310.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119334023
Molecular FormulaC13H27ClN2O2S
Molecular Weight310.89 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1(C)CCCCC1O.Cl
InChIInChI=1S/C13H26N2O2S.ClH/c1-13(7-4-3-5-11(13)16)9-15-12(17)10(14)6-8-18-2;/h10-11,16H,3-9,14H2,1-2H3,(H,15,17);1H/t10-,11?,13?;/m0./s1
InChIKeyMVALFCQXZWIKIU-UVTUNJGPSA-N
XLogP1.55
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119801888
(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3,3-dimethylbutanamide
CID 119801889
3-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]butanamide;hydrochloride
CID 119801902
(2S)-2-amino-N-[[1-(2-methylpropyl)cyclobutyl]methyl]-4-methylsulfanylbutanamide
CID 119326675
(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
(2S)-2-amino-N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide
CID 119339904
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2S)-2-amino-N-[(1-benzylcyclobutyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119345260
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(1-methylcyclopropyl)-4-methylsulfanylbutanamide
CID 103833144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119334023) is (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC1(C)CCCCC1O.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is MVALFCQXZWIKIU-UVTUNJGPSA-N. The full InChI is InChI=1S/C13H26N2O2S.ClH/c1-13(7-4-3-5-11(13)16)9-15-12(17)10(14)6-8-18-2;/h10-11,16H,3-9,14H2,1-2H3,(H,15,17);1H/t10-,11?,13?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 310.89 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).