(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide

C14H21BrN2OS — CID 119341140

IUPAC(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)Cc1ccccc1Br
InChIInChI=1S/C14H21BrN2OS/c1-10(9-11-5-3-4-6-12(11)15)17-14(18)13(16)7-8-19-2/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyHWFFPSISGFAYDE-HQVZTVAUSA-N
MW345.31 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide (PubChem CID 119341140) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide
PubChem CID119341140
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)Cc1ccccc1Br
InChIInChI=1S/C14H21BrN2OS/c1-10(9-11-5-3-4-6-12(11)15)17-14(18)13(16)7-8-19-2/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyHWFFPSISGFAYDE-HQVZTVAUSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(2,4-dichlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 119308693
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 61156330
(2S)-2-amino-N-(4-methyl-4-phenylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119307411
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
CID 61253857
(2R)-2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfanylbutanamide
CID 107599885
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-4-methylsulfanylbutanamide
CID 104908942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide (CID 119341140) is (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC(C)Cc1ccccc1Br.
What is the InChIKey of (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is HWFFPSISGFAYDE-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-10(9-11-5-3-4-6-12(11)15)17-14(18)13(16)7-8-19-2/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 345.31 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119341140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).