(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide

C13H18BrClN2O2 — CID 61180758

IUPAC(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide
SMILESCOc1c(Br)cc(Cl)cc1NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C13H18BrClN2O2/c1-13(2,3)11(16)12(18)17-9-6-7(15)5-8(14)10(9)19-4/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyNUVTUMVATFVPDY-LLVKDONJSA-N
MW349.66 g/mol
LogP3.42
Rot. Bonds3

About (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide (PubChem CID 61180758) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide
PubChem CID61180758
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide
SMILESCOc1c(Br)cc(Cl)cc1NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C13H18BrClN2O2/c1-13(2,3)11(16)12(18)17-9-6-7(15)5-8(14)10(9)19-4/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyNUVTUMVATFVPDY-LLVKDONJSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887594
3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid
CID 64895692
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethylbutanamide
CID 103413783
N-(3-bromo-5-chloro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604492
N-(3-bromo-5-chloro-2-methoxyphenyl)-2-(methylamino)acetamide
CID 43704379
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
CID 113445501
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 54967646
3-bromo-N-(3-bromo-5-chloro-2-methoxyphenyl)-5-chlorobenzamide
CID 107951917
(2R)-2-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 103928289
(2R)-2-amino-3,3-dimethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 103928303
2-amino-N-(2,5-dibromophenyl)-3,3-dimethylbutanamide
CID 76887880
(2S)-2-amino-N-(2-bromophenyl)-3,3-dimethylbutanamide
CID 61148878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide (CID 61180758) is (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide is COc1c(Br)cc(Cl)cc1NC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide?
The InChIKey is NUVTUMVATFVPDY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrClN2O2/c1-13(2,3)11(16)12(18)17-9-6-7(15)5-8(14)10(9)19-4/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide has a molecular weight of 349.66 g/mol, XLogP of 3.42, 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-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 61180758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).