(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide

C19H30N2O2S — CID 119336274

IUPAC(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CCc1ccc(C)cc1)CC1CCCO1
InChIInChI=1S/C19H30N2O2S/c1-15-5-7-16(8-6-15)9-11-21(14-17-4-3-12-23-17)19(22)18(20)10-13-24-2/h5-8,17-18H,3-4,9-14,20H2,1-2H3/t17?,18-/m0/s1
InChIKeyKQENNOAZFDZPCJ-ZVAWYAOSSA-N
MW350.53 g/mol
LogP2.63
Rot. Bonds9

About (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide

(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 119336274) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID119336274
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CCc1ccc(C)cc1)CC1CCCO1
InChIInChI=1S/C19H30N2O2S/c1-15-5-7-16(8-6-15)9-11-21(14-17-4-3-12-23-17)19(22)18(20)10-13-24-2/h5-8,17-18H,3-4,9-14,20H2,1-2H3/t17?,18-/m0/s1
InChIKeyKQENNOAZFDZPCJ-ZVAWYAOSSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 71993848
1-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119805841
4-amino-3-methoxy-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)butanamide;hydrochloride
CID 120593485
(2S)-2-amino-N-ethyl-N-(oxolan-2-ylmethyl)-4-phenylbutanamide
CID 104984220
4-[2-(4-methylphenyl)ethyl-(oxolan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673914
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119805868
3-amino-N-[2-(4-methylphenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrazine-2-carboxamide
CID 96568637
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 71993852
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-2H-triazole-4-carboxamide
CID 71993854
N-[2-(4-methylphenyl)ethyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-4-carboxamide
CID 97070355
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119805871
(2S)-2-amino-N,N-bis(oxolan-2-ylmethyl)hexanamide
CID 103831500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide (CID 119336274) is (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide is CSCC[C@H](N)C(=O)N(CCc1ccc(C)cc1)CC1CCCO1.
What is the InChIKey of (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is KQENNOAZFDZPCJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15-5-7-16(8-6-15)9-11-21(14-17-4-3-12-23-17)19(22)18(20)10-13-24-2/h5-8,17-18H,3-4,9-14,20H2,1-2H3/t17?,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide?
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 350.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-4-methylsulfanyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 119336274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).