(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride

C14H23ClN2OS — CID 127265552

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
SMILESCSc1cccc(N(C)C(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C14H22N2OS.ClH/c1-14(2,3)12(15)13(17)16(4)10-7-6-8-11(9-10)18-5;/h6-9,12H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeySESDEOCCPZRELH-UTONKHPSSA-N
MW302.87 g/mol
LogP3.17
Rot. Bonds3

About (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride

(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride (PubChem CID 127265552) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
PubChem CID127265552
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
SMILESCSc1cccc(N(C)C(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C14H22N2OS.ClH/c1-14(2,3)12(15)13(17)16(4)10-7-6-8-11(9-10)18-5;/h6-9,12H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeySESDEOCCPZRELH-UTONKHPSSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
(2S)-2-amino-N,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)butanamide;hydrochloride
CID 119802002
(2R)-2-amino-N-methyl-N-(4-methylsulfanylphenyl)propanamide;hydrochloride
CID 119320848
4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674140
2-hydroxy-2-[1-hydroxy-2-(N-methylanilino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylacetamide
CID 68882246
(2S)-2-amino-N-methyl-N-(3-propan-2-ylphenyl)propanamide;hydrochloride
CID 119305750
(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119280854
(2R)-2-amino-N-(3-hydroxyphenyl)-N-methylpropanamide
CID 107734692
N-[amino-(N-methyl-3-methylsulfanylanilino)methylidene]thiophene-2-carboxamide
CID 22149275
(2R)-2-amino-N,4-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pentanamide
CID 56877658
tert-butyl N-ethyl-N-(3-methylsulfanylphenyl)carbamate
CID 139972373
2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 174348468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride (CID 127265552) is (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride is CSc1cccc(N(C)C(=O)[C@@H](N)C(C)(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
The InChIKey is SESDEOCCPZRELH-UTONKHPSSA-N. The full InChI is InChI=1S/C14H22N2OS.ClH/c1-14(2,3)12(15)13(17)16(4)10-7-6-8-11(9-10)18-5;/h6-9,12H,15H2,1-5H3;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride?
(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride has a molecular weight of 302.87 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride is sourced from PubChem (CID 127265552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).