(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide

C14H16BrN3OS — CID 104909142

IUPAC(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C14H16BrN3OS/c1-20-6-5-11(16)14(19)18-12-4-2-3-9-7-10(15)8-17-13(9)12/h2-4,7-8,11H,5-6,16H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyHZVIOTLNSBMKTJ-LLVKDONJSA-N
MW354.27 g/mol
LogP3.02
Rot. Bonds5

About (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide (PubChem CID 104909142) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide
PubChem CID104909142
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C14H16BrN3OS/c1-20-6-5-11(16)14(19)18-12-4-2-3-9-7-10(15)8-17-13(9)12/h2-4,7-8,11H,5-6,16H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyHZVIOTLNSBMKTJ-LLVKDONJSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-bromoquinolin-8-yl)-5-methoxypentanamide
CID 116784369
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104908962
N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
CID 116784582
4-amino-N-(3-bromoquinolin-8-yl)-3-methylbutanamide
CID 116784378
N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
CID 116784504
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 104893264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide (CID 104909142) is (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1cccc2cc(Br)cnc12.
What is the InChIKey of (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide?
The InChIKey is HZVIOTLNSBMKTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-20-6-5-11(16)14(19)18-12-4-2-3-9-7-10(15)8-17-13(9)12/h2-4,7-8,11H,5-6,16H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide has a molecular weight of 354.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104909142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).