(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide

C12H17BrN2O2 — CID 82868308

IUPAC(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
SMILESCOc1cc(Br)cc(NC(=O)[C@@H](N)C(C)C)c1
InChIInChI=1S/C12H17BrN2O2/c1-7(2)11(14)12(16)15-9-4-8(13)5-10(6-9)17-3/h4-7,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyQNFQLKGINOICLP-NSHDSACASA-N
MW301.18 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide

(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide (PubChem CID 82868308) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
PubChem CID82868308
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
SMILESCOc1cc(Br)cc(NC(=O)[C@@H](N)C(C)C)c1
InChIInChI=1S/C12H17BrN2O2/c1-7(2)11(14)12(16)15-9-4-8(13)5-10(6-9)17-3/h4-7,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyQNFQLKGINOICLP-NSHDSACASA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
3-amino-N-(3-bromo-5-methoxyphenyl)-2-methoxypropanamide
CID 106113513
(3Z)-3-amino-N-(3-bromo-5-methoxyphenyl)-3-hydroxyimino-2-methylpropanamide
CID 82860752
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82859803
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
3-amino-N-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropanamide
CID 82867396
2-(4-bromophenoxy)-N-(3,5-dimethoxyphenyl)propanamide
CID 2953803
(2R)-2-amino-N-(4-bromo-2,6-dichlorophenyl)-3-methylbutanamide
CID 28993455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide (CID 82868308) is (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide is COc1cc(Br)cc(NC(=O)[C@@H](N)C(C)C)c1.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide?
The InChIKey is QNFQLKGINOICLP-NSHDSACASA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-7(2)11(14)12(16)15-9-4-8(13)5-10(6-9)17-3/h4-7,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide?
(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide has a molecular weight of 301.18 g/mol, XLogP of 2.38, 4 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-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 82868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).