(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide

C15H22N2OS — CID 61179400

IUPAC(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
SMILESC=CCSc1ccccc1NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H22N2OS/c1-5-10-19-12-9-7-6-8-11(12)17-14(18)13(16)15(2,3)4/h5-9,13H,1,10,16H2,2-4H3,(H,17,18)/t13-/m1/s1
InChIKeyNABNHESYTKRBAY-CYBMUJFWSA-N
MW278.42 g/mol
LogP3.28
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide

(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide (PubChem CID 61179400) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
PubChem CID61179400
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
SMILESC=CCSc1ccccc1NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H22N2OS/c1-5-10-19-12-9-7-6-8-11(12)17-14(18)13(16)15(2,3)4/h5-9,13H,1,10,16H2,2-4H3,(H,17,18)/t13-/m1/s1
InChIKeyNABNHESYTKRBAY-CYBMUJFWSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61180010
2-methoxy-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 113225560
4-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 80542781
2-amino-4-methoxy-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 62473395
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
5-amino-4-methyl-N-(2-prop-2-enylsulfanylphenyl)pentanamide
CID 82012481
2-(4-methylphenoxy)-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 18196102
(2S)-2-amino-N-(2-bromophenyl)-3,3-dimethylbutanamide
CID 61148878
(2S)-2-amino-3,3-dimethyl-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide (CID 61179400) is (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide is C=CCSc1ccccc1NC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide?
The InChIKey is NABNHESYTKRBAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-5-10-19-12-9-7-6-8-11(12)17-14(18)13(16)15(2,3)4/h5-9,13H,1,10,16H2,2-4H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide?
(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide has a molecular weight of 278.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide is sourced from PubChem (CID 61179400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).