(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide

C13H20N2OS — CID 119315495

IUPAC(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide
SMILESC[C@H](N)C(=O)Nc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-9(14)12(16)15-10-5-7-11(8-6-10)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyOADNJQIZGLOHRA-VIFPVBQESA-N
MW252.38 g/mol
LogP2.86
Rot. Bonds3

About (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide

(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide (PubChem CID 119315495) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide
PubChem CID119315495
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide
SMILESC[C@H](N)C(=O)Nc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-9(14)12(16)15-10-5-7-11(8-6-10)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyOADNJQIZGLOHRA-VIFPVBQESA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(4-methylsulfanylphenyl)propanamide;hydrochloride
CID 119273769
2-amino-N-(4-methylsulfanylphenyl)propanamide;hydrochloride
CID 119273773
2-amino-N-(4-tert-butylsulfanylphenyl)pentanamide;hydrochloride
CID 119315516
N-(4-acetamidophenyl)-2-aminopropanamide;hydrochloride
CID 119261426
(2R)-2-amino-N-(4-hydroxyphenyl)propanamide
CID 78972563
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
(2R)-2-amino-N-[4-(propanoylamino)phenyl]propanamide;hydrochloride
CID 119296177
(2R)-2-amino-N-phenylpropanamide
CID 10607114
(2S)-2-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide;hydrochloride
CID 119305650
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 95774131
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide (CID 119315495) is (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide is C[C@H](N)C(=O)Nc1ccc(SC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide?
The InChIKey is OADNJQIZGLOHRA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(14)12(16)15-10-5-7-11(8-6-10)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide?
(2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide has a molecular weight of 252.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-tert-butylsulfanylphenyl)propanamide is sourced from PubChem (CID 119315495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).