(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide

C15H22BrN3O2 — CID 107574189

IUPAC(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc(C)c1Br
InChIInChI=1S/C15H22BrN3O2/c1-8(2)14(17)15(21)18-7-12(20)19-11-5-9(3)13(16)10(4)6-11/h5-6,8,14H,7,17H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyQHAYBQITHYLDRT-AWEZNQCLSA-N
MW356.26 g/mol
LogP2.10
Rot. Bonds5

About (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 107574189) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID107574189
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc(C)c1Br
InChIInChI=1S/C15H22BrN3O2/c1-8(2)14(17)15(21)18-7-12(20)19-11-5-9(3)13(16)10(4)6-11/h5-6,8,14H,7,17H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyQHAYBQITHYLDRT-AWEZNQCLSA-N
XLogP2.10
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82962397
(2S)-2-amino-N-(4-bromo-3,5-dimethylphenyl)propanamide
CID 107574322
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
2-amino-N-(4-bromo-3,5-dimethylphenyl)acetamide
CID 107574130
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
3-amino-N-(4-bromo-3,5-dimethylphenyl)pentanamide
CID 107574314
(2S)-2-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 81425570
(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961519
(2S)-2-amino-N-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963498
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide (CID 107574189) is (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide is Cc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc(C)c1Br.
What is the InChIKey of (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is QHAYBQITHYLDRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-8(2)14(17)15(21)18-7-12(20)19-11-5-9(3)13(16)10(4)6-11/h5-6,8,14H,7,17H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 356.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 107574189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).